Molecule Details

MAK-UNK-e4a48a85-2 View Submission
CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1
MW: 358.895
Fraction sp3: 0.6
HBA: 5
HBD: 2
Rotatable Bonds: 7
TPSA: 64.68
cLogP: 1.0477
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Long aliphatic chain

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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

AAR-POS-d2a4d1df-24

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1

MED-COV-dea4df70-1
0.667

View
NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.487

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.458

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.443

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.443

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.443

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-2
0.424

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.397

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.397

View
O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.395

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-1
0.379

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

MAK-UNK-6ca90168-20
0.375

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

MAT-POS-ee51dedd-2
0.373

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.373

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CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.370

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.368

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.368

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.368

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CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1
0.365

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O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.360

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.356

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

AAR-POS-0daf6b7e-21
0.355

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CNc1nc(CN2CCN(C(=O)CCl)CC2)ncc1-c1ccsc1

MAK-UNK-e4a48a85-23
0.355

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NC(CCN1CCN(C(=O)CCl)CC1)N1CCC(O)CC1

MAK-UNK-e4a48a85-13
0.354

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.351

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.350

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.348

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.347

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.347

View
O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.346

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N#Cc1ccsc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-1
0.346

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

AAR-POS-0daf6b7e-2
0.342

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.342

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CNC(=O)C(CCN1CC2CC1CN2C(=O)CCl)Nc1ccccc1

MAK-UNK-90d0606b-1
0.341

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CNC(=O)C(NCCNC(C)=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-2
0.340

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

JOH-UNI-27ac80fd-23
0.338

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

AAR-POS-0daf6b7e-12
0.338

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CC(=O)Nc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-6
0.337

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Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1

MAK-UNK-e4a48a85-25
0.337

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.333

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.333

View
CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.333

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O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccsc2)s1

MAK-UNK-e4a48a85-8
0.330

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1

NIM-UNI-ed9fc491-4
0.330

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CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12

TAM-UNI-d1c3dd9f-20
0.330

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O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.330

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CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.330

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CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.330

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.329

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O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.329

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

SAD-SAT-5b1897b2-2
0.329

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Nc1csc(O)c1CN1CCN(C(=O)CCl)CC1

ASH-SAT-43770c7d-5
0.329

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.329

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.329

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.329

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.329

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

MAK-UNK-704ed37c-12
0.328

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.325

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

MAK-UNK-6ca90168-14
0.325

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

DRR-IMP-38dce17f-7
0.325

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

MAK-UNK-7c9d1431-29
0.324

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CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-16
0.322

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

MAK-UNK-af83ef51-1
0.321

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.321

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

MAR-LAB-ca4662a6-2
0.321

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.321

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.320

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CCNc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-4
0.318

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.318

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.318

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.318

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CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.318

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

JOK-SYG-18591e8f-1
0.317

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

SAD-SAT-65574d3f-1
0.316

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

MAT-POS-2db6411e-2
0.316

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

SAD-SAT-581007d4-7
0.316

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

AAR-POS-d2a4d1df-24
0.316

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

AHN-SAT-de2502ba-14
0.316

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CNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-849bee6c-18
0.316

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CCNc1ccc(CNC(=O)CCCN2CCN(C(=O)CCl)CC2)cn1

MAK-UNK-af83ef51-31
0.316

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.315

View
O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.315

View
COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br

JOH-UNI-27ac80fd-38
0.314

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.313

View
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-30
0.313

View
O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.312

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

DRR-IMP-38dce17f-1
0.312

View
CCNc1cccc(C#N)c1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-24
0.311

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.310

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.310

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.310

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.310

View
COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.310

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.309

View
O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.309

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

MAR-TRE-6a44bbf2-77
0.309

View
CC(=O)N1CCN(C(C(=O)N2CCN(Cc3cccs3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-1
0.309

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.308

View
O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.308

View
COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-37
0.307

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Discussion:

Contributor: Maksym Voznyy - Wed, 01 Apr 2020 16:03:23 +0000