Molecule Details

MAR-TRE-6a44bbf2-41 View Submission
Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1
MW: 296.14
Fraction sp3: 0.64
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 49.33
cLogP: 1.8
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-3676046049
MolPort: MolPort-046-510-133

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

VIK-SYN-bf9c9ac8-6
0.433

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

VIK-SYN-9a3d118a-2
0.433

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.422

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O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.422

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

SAD-SAT-5b1897b2-4
0.415

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

AAR-POS-0daf6b7e-18
0.400

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

SAD-SAT-65574d3f-9
0.400

View
Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.391

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

NIM-UNI-310206f0-6
0.388

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

SAD-SAT-5b1897b2-8
0.382

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.381

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.381

View
O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.381

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

ASH-SAT-43770c7d-10
0.373

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

MAT-POS-162a9720-2
0.366

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

NIL-NON-a189c016-1
0.366

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

MAR-TRE-6a44bbf2-29
0.361

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

SAD-SAT-1b030f84-9
0.360

View
CC(C)C(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-29
0.354

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

MAT-POS-162a9720-4
0.354

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

NIM-UNI-310206f0-3
0.351

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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
0.349

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

AAR-POS-d2a4d1df-25
0.348

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

AHN-SAT-de2502ba-8
0.348

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

DRR-IMP-db50bf6e-2
0.347

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

NIM-UNI-310206f0-1
0.347

View
CC(C)S(=O)(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-25
0.346

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

AAR-POS-0daf6b7e-21
0.345

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

NIM-UNI-310206f0-11
0.345

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

VIK-SYN-bf9c9ac8-1
0.344

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

YOI-UNK-15f562e8-4
0.344

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

SAD-SAT-3a925b8b-1
0.343

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.343

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Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.343

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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
0.341

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

MAK-UNK-704ed37c-11
0.339

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

VIK-SYN-9a3d118a-1
0.339

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

MAK-UNK-6ca90168-10
0.338

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.338

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Cc1ccc(C(c2cccc(C)c2)N2CCN(C(=O)CCl)CC2)cc1

MED-COV-4280ac29-23
0.338

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

NIM-UNI-310206f0-4
0.338

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

MAK-UNK-7c9d1431-8
0.333

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

MAR-TRE-6a44bbf2-26
0.333

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.333

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

MAT-POS-162a9720-5
0.333

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

NIM-UNI-310206f0-7
0.333

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

NIM-UNI-310206f0-5
0.329

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

MAK-UNK-d4768348-4
0.329

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

MAR-LAB-ca4662a6-2
0.329

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

PAU-UNI-8cdd41c7-1
0.328

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

SAD-SAT-3a925b8b-4
0.328

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

NIM-UNI-310206f0-32
0.326

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COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.325

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

NIM-UNI-310206f0-8
0.325

View
Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.325

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

AHN-SAT-de2502ba-3
0.324

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.324

View
O=C(CCl)N1CCN(S(=O)(=O)C2=CCN=C2)CC1

MAK-UNK-d4768348-5
0.324

View
Cc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)nc1

NIM-UNI-310206f0-44
0.322

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

MAK-UNK-987948f6-5
0.322

View
O=C(CCl)N1CCN(C(c2ccccc2)c2ccc3ccccc3c2)CC1

GIA-UNK-7337c2f3-15
0.321

View
COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC

SAD-SAT-65574d3f-10
0.320

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Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.320

View
CS1=CC(S(=O)(=O)N2CCN(C(=O)CCl)CC2)=CC1

MAK-UNK-d4768348-7
0.319

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

NIM-UNI-310206f0-15
0.319

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O=C(CCl)N1CCN(c2c(F)cc(OCC3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-9
0.317

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

MAK-UNK-704ed37c-12
0.317

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.316

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

MAK-UNK-7c9d1431-17
0.315

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

AAR-POS-d2a4d1df-28
0.315

View
COc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)cc1

NIM-UNI-310206f0-48
0.315

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

MAK-UNK-987948f6-3
0.314

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

MAK-UNK-6ca90168-15
0.314

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

NIM-UNI-310206f0-20
0.314

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

DRR-IMP-db50bf6e-3
0.313

View
O=C(CCl)N1CCN(C(=O)c2ccc(COc3ccc(N4CCN(C(=O)CCl)CC4)cc3)cc2)CC1

YOI-UNK-090ea88a-1
0.313

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NC(=O)c1ccc2ccc(CC(=O)N3CCN(C(=O)CCl)CC3)nc2c1

BEN-BAS-c3742787-1
0.312

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COc1ccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-4de5abb1-5
0.312

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

MAK-UNK-987948f6-4
0.311

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

ABB-MCD-f8003a30-1
0.311

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1

MAK-UNK-7c9d1431-10
0.311

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.311

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

MAR-TRE-6a44bbf2-32
0.311

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

AAR-POS-d2a4d1df-27
0.310

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.310

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

MAK-UNK-d4768348-1
0.310

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

MAR-LAB-efb042c5-5
0.310

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

MAR-TRE-6a44bbf2-68
0.310

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

AAR-POS-0daf6b7e-15
0.310

View
O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.309

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

SIM-SYN-f15aaa3a-1
0.309

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

DRR-IMP-db50bf6e-1
0.309

View
Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.309

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

NIM-UNI-310206f0-2
0.309

View
N#Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

DAR-DIA-3e9bbd81-11
0.309

View
Cc1cc(C(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)no1

NIM-UNI-310206f0-51
0.308

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

MAK-UNK-7c9d1431-3
0.308

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

DRR-IMP-dff87f5e-2
0.308

View
Cc1ccccc1C(c1ccccc1)N1CCN(C(=O)CCl)CC1

GIA-UNK-7337c2f3-9
0.308

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.307

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Discussion:

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