Molecule Details

MAK-UNK-6ca90168-17 View Submission
N#CC(=O)N1CCN(C(=O)CCl)CC1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
N#CC(=O)N1CCN(C(=O)CCl)CC1
MW: 215.05
Fraction sp3: 0.62
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 64.41
cLogP: -0.58
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Cyano carbonyl compounds 

N-C-Hal or cyano methyl

acyl_cyanide

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

AAR-POS-d2a4d1df-24

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

SAD-SAT-1b030f84-9
0.633

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

MAK-UNK-6ca90168-18
0.579

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

AAR-POS-0daf6b7e-21
0.528

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

MAK-UNK-704ed37c-11
0.514

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

MAK-UNK-6ca90168-16
0.475

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

MAK-UNK-987948f6-5
0.475

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.463

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

MAK-UNK-704ed37c-12
0.463

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

VIK-SYN-9a3d118a-1
0.455

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

MAK-UNK-987948f6-4
0.452

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

SAD-SAT-5b1897b2-9
0.452

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

SAD-SAT-1b030f84-8
0.452

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

MAK-UNK-704ed37c-10
0.452

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.444

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

TOB-UNK-c2aba166-1
0.442

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.441

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

VIK-SYN-bf9c9ac8-1
0.432

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

YOI-UNK-15f562e8-4
0.432

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

MAK-UNK-704ed37c-13
0.432

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

VIK-SYN-bf9c9ac8-2
0.432

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

MAK-UNK-987948f6-3
0.431

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.421

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.421

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

SAD-SAT-89668ff1-8
0.415

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

MAK-UNK-52a1ef4b-1
0.413

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.410

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

DRR-IMP-db50bf6e-3
0.408

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

MAK-UNK-6ca90168-9
0.407

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

DRR-IMP-38dce17f-7
0.404

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

MAK-UNK-6ca90168-14
0.404

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

SAD-SAT-bc31ec01-2
0.400

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

MAR-TRE-6a44bbf2-61
0.400

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

AAR-POS-d2a4d1df-29
0.400

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.400

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

SAD-SAT-1b030f84-5
0.392

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O=C(CCl)N1CCC(N2CCN(C(=O)CCl)CC2)CC1

WAR-XCH-b0339bbe-18
0.391

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.390

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

MAR-TRE-6a44bbf2-92
0.389

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

MAK-UNK-987948f6-2
0.388

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

SWA-SYN-6423ea73-7
0.386

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

MAK-UNK-6ca90168-6
0.386

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

SWA-SYN-d2e6fa14-7
0.386

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.381

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

MAK-UNK-7c9d1431-29
0.380

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

MAK-UNK-6ca90168-15
0.377

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CS1=NC(CC(=O)N2CCN(C(=O)CCl)CC2)C=C1

SAD-SAT-1b030f84-4
0.377

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

MAR-TRE-6a44bbf2-77
0.375

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

DRR-IMP-dff87f5e-9
0.375

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

SAD-SAT-3a925b8b-4
0.373

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

SAD-SAT-3a925b8b-5
0.373

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

MAK-UNK-52a1ef4b-2
0.373

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

AAR-POS-d2a4d1df-25
0.373

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

PAU-UNI-8cdd41c7-1
0.373

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

AHN-SAT-de2502ba-8
0.373

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

MAK-UNK-6ca90168-20
0.373

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O=C(CCl)N1CCN(C(=O)N2C=COC2)CC1

MAK-UNK-52a1ef4b-3
0.373

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

DRR-IMP-db50bf6e-1
0.373

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

SAD-SAT-581007d4-5
0.370

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.370

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N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.367

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

SAD-SAT-3a925b8b-1
0.365

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

JOH-UNI-27ac80fd-25
0.365

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

AAR-POS-0daf6b7e-16
0.365

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

SAD-SAT-5b1897b2-8
0.364

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NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-1
0.364

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

SAD-SAT-581007d4-6
0.362

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

MAR-TRE-6a44bbf2-29
0.362

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.361

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.360

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.360

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.360

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.360

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.360

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

DRR-IMP-38dce17f-1
0.358

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

AHN-SAT-de2502ba-7
0.358

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

SAD-SAT-65574d3f-9
0.358

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

MAK-UNK-6ca90168-10
0.358

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

DRR-IMP-dff87f5e-4
0.358

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O=C(CCl)N1CCSC1

MAK-UNK-4b073b5c-17
0.357

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

DAV-CRI-d1e0885a-1
0.356

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

MAT-POS-ee51dedd-1
0.356

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

MAK-UNK-10dfa458-39
0.356

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O=C(CCl)N1CCN(C2CCS(=O)(=O)C2)CC1

SAD-SAT-5b1897b2-6
0.353

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

MAT-POS-162a9720-4
0.353

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CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-56
0.353

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.353

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

MAT-POS-162a9720-5
0.352

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

DRR-IMP-dff87f5e-3
0.352

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

AAR-POS-d2a4d1df-44
0.352

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

AAR-POS-0daf6b7e-2
0.352

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.352

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

ASH-SAT-43770c7d-10
0.352

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O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.352

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

SAD-SAT-bc31ec01-5
0.352

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.351

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O=C(CCl)N1CSC1

MAK-UNK-95198336-6
0.351

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O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.351

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.350

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.350

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

SWA-SYN-6423ea73-5
0.346

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Discussion:

Contributor: Maksym Voznyy - Thu, 21 May 2020 03:15:13 +0000