Molecule Details

JOH-UNI-27ac80fd-25 View Submission
O=C(CCl)N1CCN(C(=O)c2ccc(Br)s2)CC1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN(C(=O)c2ccc(Br)s2)CC1
MW: 351.653
Fraction sp3: 0.45
HBA: 3
HBD: 0
Rotatable Bonds: 2
TPSA: 40.62
cLogP: 2.0338
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Filter9_metal

aryl bromide

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23

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C=CC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-26
0.588

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

AAR-POS-0daf6b7e-16
0.577

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O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-20
0.500

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CC2)CC1

JOH-UNI-27ac80fd-32
0.500

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.491

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.491

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1

NIM-UNI-05f93fcc-1
0.483

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AHN-SAT-de2502ba-8
0.473

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

DRR-IMP-db50bf6e-1
0.473

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25
0.473

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O=C(CCl)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-30
0.467

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

SAD-SAT-1b030f84-9
0.463

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

MAK-UNK-987948f6-2
0.463

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

MAK-UNK-704ed37c-11
0.457

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

DRR-IMP-db50bf6e-3
0.455

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-33
0.452

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

SAD-SAT-3a925b8b-4
0.446

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O=C(CCl)N1CCN(C(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-5
0.446

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

AAR-POS-d2a4d1df-29
0.446

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

MAR-TRE-6a44bbf2-61
0.446

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O=C(CCl)N1CCN(C(=O)c2cscc2Cl)CC1

SAD-SAT-1b030f84-5
0.439

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O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2ccc(Br)s2)CC1

PAU-WEI-3e86dfd8-2
0.429

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N#Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-987948f6-3
0.424

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

MAK-UNK-6ca90168-15
0.424

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1C

ASH-SAT-43770c7d-10
0.424

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

SAD-SAT-3a925b8b-1
0.414

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

AAR-POS-0daf6b7e-21
0.404

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O=C(CCl)N1CCN(C(=O)c2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-5
0.393

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

MAK-UNK-704ed37c-12
0.392

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O=C(CCl)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

DRR-IMP-db50bf6e-2
0.391

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.386

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.386

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

SAD-SAT-1b030f84-8
0.385

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O=C(CCl)N1CCN(C(c2ccc(Br)s2)c2cc(Cl)cc3ccccc23)CC1

PAU-WEI-3e86dfd8-1
0.385

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.385

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

AHN-SAT-de2502ba-7
0.383

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.383

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.383

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.383

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

MAT-POS-162a9720-4
0.379

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.379

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.377

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.377

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.377

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COCCc1cc(Br)sc1CN1CCN(C(=O)CCl)CC1

JOH-UNI-27ac80fd-39
0.375

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O=C(CCl)N1CCCN(C(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-8
0.375

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.373

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

SIM-SYN-f15aaa3a-1
0.373

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

MAK-UNK-987948f6-5
0.373

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

MAK-UNK-6ca90168-16
0.373

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

LON-WEI-8f408cad-3
0.371

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

AAR-POS-d2a4d1df-22
0.371

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

MAR-TRE-6a44bbf2-52
0.371

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-15
0.371

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1

DRR-IMP-dff87f5e-7
0.371

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

VIK-SYN-bf9c9ac8-2
0.370

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.368

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.367

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

MAK-UNK-6ca90168-18
0.365

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

MAK-UNK-6ca90168-17
0.365

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-6423ea73-1
0.365

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2O)CC1

SWA-SYN-d2e6fa14-1
0.365

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NS(=O)(=O)c1cc(Cl)cc(C(=O)N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-6
0.364

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

VIK-SYN-9a3d118a-1
0.364

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

MAK-UNK-6ca90168-10
0.361

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

MAK-UNK-987948f6-4
0.358

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O=C(CCl)N1CCN(C(=O)N2CCCC2)CC1

MAK-UNK-704ed37c-10
0.358

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

SAD-SAT-5b1897b2-9
0.358

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

MAK-UNK-52a1ef4b-1
0.357

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CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1

PAU-WEI-f734c343-3
0.357

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.355

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.355

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.355

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CC1CN(C(=O)CCl)CCN1C(F)(F)c1ccc(Br)s1

JOH-UNI-27ac80fd-35
0.352

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C#CCN1CCN(C(=O)CCl)CC1

TOB-UNK-c2aba166-1
0.352

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O=C(CCl)N1CCN(C(=O)N2C=CSC2)CC1

MAK-UNK-52a1ef4b-2
0.350

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

PAU-UNI-8cdd41c7-1
0.350

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAT-POS-ee51dedd-2
0.349

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

DRR-IMP-dff87f5e-1
0.349

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.349

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.349

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-LAB-efb042c5-5
0.349

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-27
0.349

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.349

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

KAY-MCD-d0fe5261-1
0.349

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-68
0.349

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.349

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.349

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.349

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O=C(CCl)N1CCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)CC1

DRR-IMP-db50bf6e-5
0.349

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

MAR-TRE-6a44bbf2-58
0.349

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.349

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

VIK-SYN-bf9c9ac8-1
0.345

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O=C(CCl)N1CCN(C(=O)N2CCCCCC2)CC1

MAK-UNK-704ed37c-13
0.345

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

YOI-UNK-15f562e8-4
0.345

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NS(=O)(=O)c1ccc2c(c1)N[C@@H](C[C@H](c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1)CC2

PED-UNI-d0b586b3-1
0.344

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

SAD-SAT-581007d4-7
0.344

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.344

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.344

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

MAK-UNK-6ca90168-4
0.344

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Discussion:

Contributor: John SPENCER, University of Sussex - Thu, 02 Apr 2020 16:14:14 +0000