Molecule Details

MAK-UNK-cd94b63c-1 View Submission
CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1
Duplicate piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1
MW: 369.918
Fraction sp3: 0.53
HBA: 5
HBD: 1
Rotatable Bonds: 7
TPSA: 52.65
cLogP: 1.6624
Covalent Warhead: ✔️
Covalent Fragment: ✔️

thioester

Aliphatic long chain

thioester

Thiocarboxylic acids and their derivatives

reactive_carbonyls

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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

AAR-POS-d2a4d1df-24

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
1.000

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

AAR-POS-d2a4d1df-24
0.559

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

AAR-POS-d2a4d1df-35
0.544

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

MED-COV-4280ac29-15
0.544

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

JOH-UNI-0e1753c1-3
0.544

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

HYO-UNK-49a60884-1
0.544

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

DRR-IMP-38dce17f-2
0.507

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

JOK-SYG-18591e8f-1
0.507

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

MAT-POS-ee51dedd-1
0.480

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.456

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.456

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

MAK-UNK-176ca439-2
0.455

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.442

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.437

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.435

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.430

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.430

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

MAK-UNK-7c9d1431-29
0.429

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.427

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.424

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.423

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O=C(Nc1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1cnc(Cc2ccccc2)s1

MED-COV-4280ac29-1
0.423

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.419

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.419

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.419

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-3c359d2a-1
0.418

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COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-176ca439-4
0.418

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.411

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.407

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CCNC(COc1cccc(CN2CCN(C(=O)CCl)CC2)c1)OCC#N

MAK-UNK-af83ef51-20
0.406

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.405

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.405

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.404

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

PAU-UNI-8cdd41c7-1
0.403

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.403

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CNS(=O)(=O)c1ccc2ccc(CN3CCN(C(=O)CCl)CC3)cc2c1

TAM-UNI-d1c3dd9f-6
0.402

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O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.402

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

MAR-LAB-ca4662a6-2
0.400

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N#COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-10dfa458-45
0.400

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.396

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

MAK-UNK-af83ef51-1
0.395

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

SAD-SAT-581007d4-2
0.395

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.394

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

DRR-IMP-38dce17f-1
0.392

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.392

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.392

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.392

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N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.391

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CCNC1CC(c2cccc(CN3CCN(C(=O)CCl)CC3)c2)CC(O)C1OC#N

MAK-UNK-af83ef51-21
0.390

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

MAK-UNK-6ca90168-13
0.390

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

JOH-UNI-23d9e1b1-1
0.390

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

MAK-UNK-e4a48a85-8
0.388

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.388

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

DRR-IMP-38dce17f-7
0.387

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.387

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

MAK-UNK-6ca90168-14
0.387

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.386

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

MED-COV-4280ac29-25
0.384

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CCNC1CC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)CCC1OC#N

MAK-UNK-af83ef51-19
0.382

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.382

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O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.381

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.378

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

SAD-SAT-581007d4-1
0.377

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

JIA-UNI-93b03cae-1
0.377

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

SAD-SAT-581007d4-7
0.377

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.377

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

MAT-POS-2db6411e-2
0.377

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

PAU-UNI-19862c28-1
0.376

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

DAR-DIA-fb20be43-8
0.376

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Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1

MAK-UNK-e4a48a85-18
0.375

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(N)cc2C#N)c1

MAK-UNK-849bee6c-19
0.375

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CC(=O)NCCc1cn(C)c2cc(CN3CCN(C(=O)CCl)CC3)ccc12

TAM-UNI-d1c3dd9f-19
0.372

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

STE-UNK-13e151dd-1
0.372

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NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7
0.372

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CS(=O)(=O)N1CCc2ccc(CN3CCN(C(=O)CCl)CC3)cc2C1

TAM-UNI-d1c3dd9f-5
0.371

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.368

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.368

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.368

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

MAK-UNK-6ca90168-15
0.368

View
O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.368

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.367

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.366

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

MED-COV-4280ac29-33
0.366

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

SAD-SAT-581007d4-4
0.366

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cc(Cl)ccc23)CC1

HYO-UNK-50298ba0-1
0.365

View
CC(=O)NCCC1=CNc2cc(CN3CCN(C(=O)CCl)CC3)ccc2C1

SEL-UNI-cd366922-8
0.365

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

MED-COV-4280ac29-24
0.364

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

AHN-SAT-de2502ba-15
0.362

View
Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.362

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.361

View
Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.360

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

TAM-UNI-d1c3dd9f-16
0.360

View
CCNc1ccc(Nc2cc(C#N)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-10dfa458-44
0.360

View
COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

ANT-STE-dbb91f63-2
0.359

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NCC#N)cc2C#N)c1

MAK-UNK-10dfa458-43
0.357

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.357

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CC(=O)N1CCCc2cccc(CN3CCN(C(=O)CCl)CC3)c2C1

TAM-UNI-d1c3dd9f-13
0.356

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

NEH-REV-107bcf72-5
0.354

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

NIR-THE-0d6461ce-1
0.354

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

DAV-CRI-d1e0885a-1
0.354

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Discussion:

Contributor: Maksym Voznyy - Sun, 29 Mar 2020 03:50:51 +0000