Molecule Details

MAR-TRE-6a44bbf2-87 View Submission
O=C(CCl)N1CCN(c2ncccn2)CC1
Duplicate piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN(c2ncccn2)CC1
MW: 240.694
Fraction sp3: 0.5
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 49.33
cLogP: 0.364
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-31273
Enamine REAL: Z1562118896
Enamine Extended REAL: m_270062____7595030____8147258
Mcule: MCULE-6225826220
MolPort: MolPort-002-469-869

O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
1.000

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
1.000

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.538

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O=C(CCl)N1CCN(c2ncc(Cl)cc2Cl)CC1

SAD-SAT-5b1897b2-8
0.482

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O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.481

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O=C(CCl)N1CCN(c2c(F)cc(Nc3ncccn3)cc2F)CC1

NIM-UNI-310206f0-5
0.469

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O=C(CCl)N1CCN(C(=O)CCl)CC1

SAD-SAT-1b030f84-9
0.462

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.446

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CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-23
0.443

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.436

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O=C(CCl)N1CCN(C(=O)n2cccc2)CC1

MAK-UNK-52a1ef4b-1
0.431

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NC(=O)C1Cc2ccccc2CN1CC(=O)N1CCN(c2ncccn2)CC1

RED-RED-10c9212c-41
0.431

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Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.429

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O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.429

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O=C(NS(=O)(=O)N1CCN(C(=O)CCl)CC1)c1ncccn1

SWA-SYN-6423ea73-6
0.426

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O=C(NS(=O)(=O)N1CCN(C(=O)CCl)CC1)c1ncccn1

SWA-SYN-d2e6fa14-6
0.426

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O=C(CCl)N1CCN(c2ccc(F)cc2)CC1

MAT-POS-162a9720-4
0.426

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O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.425

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O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)C(F)(F)F)cc2F)CC1

NIM-UNI-310206f0-12
0.423

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Cc1cccc(N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-5b1897b2-4
0.421

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O=C(CCl)N1CCN(C(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-4
0.418

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O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-20
0.417

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CN(C)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-6
0.414

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CC(C)S(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-13
0.411

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COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-32
0.411

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O=C(C1CNCC(C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-30
0.409

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O=C(CCl)N1CCN(c2c(F)cc(-c3ccncc3)cc2F)CC1

NIM-UNI-310206f0-1
0.406

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.404

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CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21
0.400

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O=C(CCl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

MAT-POS-162a9720-5
0.397

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COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)cc1

NIM-UNI-310206f0-11
0.395

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O=C(CCl)N1CCN(c2c(F)cc(-c3cn[nH]c3)cc2F)CC1

NIM-UNI-310206f0-4
0.394

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O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1

AAR-POS-d2a4d1df-28
0.393

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-bf9c9ac8-6
0.393

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CC(C)c1coc(N2CCN(C(=O)CCl)CC2)n1

VIK-SYN-9a3d118a-2
0.393

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.393

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NC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-704ed37c-11
0.391

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O=C(CCl)N1CCN(c2c(F)cc(-c3cncnc3)cc2F)CC1

NIM-UNI-310206f0-3
0.391

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.390

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O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1

PEI-IMP-ca0b2813-2
0.390

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-18
0.390

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

NIL-NON-a189c016-1
0.387

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O=C(CCl)N1CCN(c2cccc(C(F)(F)F)c2)CC1

MAT-POS-162a9720-2
0.387

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COCCS(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-14
0.385

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-22
0.385

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-24
0.385

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O=C(CCl)N1CCN(S(=O)(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-3
0.383

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O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.382

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.382

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.382

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Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1

MAR-TRE-6a44bbf2-41
0.381

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Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)nc1

NIM-UNI-310206f0-15
0.380

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-43
0.380

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Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1

NIM-UNI-310206f0-41
0.375

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccccc2)C1

MAR-TRE-dab8f6ea-15
0.373

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.373

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.373

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.371

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O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-7
0.369

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O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.368

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1

SIM-SYN-f15aaa3a-1
0.368

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29
0.368

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

MAR-TRE-6a44bbf2-61
0.368

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CC(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-987948f6-5
0.367

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C=CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-16
0.367

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O=C(CCl)N1CCN(S(=O)(=O)C2=CC[SH]=N2)CC1

MAK-UNK-d4768348-4
0.367

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O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-28
0.366

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CCCC1COCCN1C(=O)CN1CCN(c2ncccn2)CC1

MAR-TRE-dab8f6ea-44
0.365

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O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.364

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Cc1ncc(C2(N3CCN(C(=O)CCl)CC3)CCCCC2)s1

WAR-XCH-79d12f6e-9
0.364

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.364

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.362

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O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16
0.362

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O=C(CCl)N1CCS(=O)(=O)CC1

SAD-SAT-bc31ec01-2
0.362

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Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1

NIM-UNI-310206f0-19
0.361

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Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-16
0.361

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O=C(CCl)N1CCN(C/C=C/c2ccccc2)CC1

SAD-SAT-65574d3f-1
0.361

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O=C(CCl)N1CCN(C/C=C/c2ccccc2)CC1

AHN-SAT-de2502ba-14
0.361

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.361

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Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-4
0.361

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N#CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-17
0.360

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CNC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-704ed37c-12
0.360

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N#CCC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-18
0.360

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O=C(CCl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1

AHN-SAT-de2502ba-3
0.359

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Cc1nc(C#N)c(N2CCN(C(=O)CCl)CC2)o1

MAR-TRE-6a44bbf2-29
0.359

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O=C(CCl)N1CCN(c2c(F)cc(NCC3CC3)cc2F)CC1

NIM-UNI-310206f0-8
0.358

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O=C(CCl)N1CCN(c2c(F)cc(C3=CCOCC3)cc2F)CC1

NIM-UNI-310206f0-2
0.357

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.357

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O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.356

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.356

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.356

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.356

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O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1

DRR-IMP-dff87f5e-4
0.356

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.355

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O=C(CCl)N1CCN(C(c2ccccc2)C(CO)CO)CC1

GIA-UNK-20b63697-7
0.355

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccc(F)cc2)C1

MAR-TRE-dab8f6ea-49
0.354

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-17
0.353

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NS(=O)(=O)CC(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-1b030f84-8
0.353

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O=C(CCl)N1CCN(C(=O)C2CC2)CC1

SAD-SAT-5b1897b2-9
0.353

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C=C(C)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-987948f6-4
0.353

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Mon, 06 Jul 2020 16:28:07 +0000