Molecule Details

MAR-TRE-6a44bbf2-77 View Submission
COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1
MW: 307.11
Fraction sp3: 0.47
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 56.57
cLogP: 1.64
Covalent Warhead: ✔️
Covalent Fragment: ✗

N-C-Hal or cyano methyl

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

MAR-TRE-6a44bbf2-92
0.673

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

GIA-UNK-4de5abb1-5
0.537

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

AAR-POS-0daf6b7e-18
0.508

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

MAK-UNK-7c9d1431-17
0.469

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COc1cccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-4de5abb1-2
0.408

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

MAK-UNK-10dfa458-39
0.406

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

SIM-SYN-f15aaa3a-1
0.403

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COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1

ANT-STE-dbb91f63-1
0.395

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

SAD-SAT-89668ff1-8
0.394

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COc1ccc(-c2ccc(S(=O)(=O)N3CCN(C(=O)CCl)CC3)s2)cc1

NIM-UNI-05f93fcc-15
0.390

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

GIA-UNK-7337c2f3-7
0.386

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COc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-1
0.385

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-30
0.384

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
0.384

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

GIA-UNK-7337c2f3-15
0.382

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COc1ccc(-c2ccsc2S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

PEI-IMP-668afc53-2
0.380

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

MAK-UNK-704ed37c-11
0.377

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.377

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

MAK-UNK-6ca90168-18
0.375

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

MAK-UNK-6ca90168-17
0.375

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

MAK-UNK-704ed37c-12
0.375

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

SAD-SAT-1b030f84-9
0.375

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

MED-COV-4280ac29-6
0.373

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

VIK-SYN-9a3d118a-1
0.373

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1

GIA-UNK-7337c2f3-1
0.371

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

PEI-IMP-ca0b2813-3
0.370

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

NIM-UNI-310206f0-11
0.369

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

DAR-DIA-3e9bbd81-11
0.368

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

GIA-UNK-20b63697-7
0.368

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1

GIA-UNK-7337c2f3-4
0.366

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

MED-COV-4280ac29-23
0.365

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

TAM-UNI-d1c3dd9f-17
0.364

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

MAK-UNK-6ca90168-14
0.364

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

DRR-IMP-38dce17f-7
0.364

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

MAK-UNK-987948f6-3
0.364

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(-c3ccccc3)cc2)CC1

GIA-UNK-7337c2f3-10
0.361

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.361

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1

GIA-UNK-7337c2f3-3
0.361

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

AAR-POS-0daf6b7e-21
0.358

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O=C(CCl)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-9
0.358

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

MAK-UNK-af83ef51-2
0.357

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CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.356

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

YOI-UNK-15f562e8-4
0.356

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

VIK-SYN-bf9c9ac8-1
0.356

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

NIM-UNI-310206f0-48
0.353

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

SWA-SYN-6423ea73-7
0.352

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

SWA-SYN-d2e6fa14-7
0.352

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

GIA-UNK-20b63697-1
0.352

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

GIA-UNK-7337c2f3-8
0.351

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

GIA-UNK-7337c2f3-9
0.351

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1

GIA-UNK-7337c2f3-12
0.351

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

MAK-UNK-6ca90168-7
0.351

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O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-18
0.351

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

PAU-WEI-b9b69149-6
0.349

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

MAK-UNK-6ca90168-9
0.348

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.347

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

SAD-SAT-5b1897b2-5
0.347

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

SAD-SAT-65574d3f-10
0.347

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

DAV-CRI-d1e0885a-1
0.347

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CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-22
0.347

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CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.347

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N#Cc1cccc(C(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-b9b69149-4
0.345

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.343

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.343

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

DRR-IMP-dff87f5e-9
0.343

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O=C(CCl)N1CCN(C(c2ccccc2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-1
0.342

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.342

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

MAK-UNK-6ca90168-22
0.342

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2F)CC1

GIA-UNK-7337c2f3-6
0.342

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-7
0.342

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COc1cc(CN2CCN(C(=O)CCl)CC2)c([N+](=O)[O-])cc1OC

DRR-IMP-38dce17f-8
0.342

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.342

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.342

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N#Cc1cccc(C(N2CCN(C(=O)CCl)CC2)n2ccc3ccccc32)c1

DAR-DIA-3e9bbd81-16
0.341

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

AHN-SAT-de2502ba-8
0.338

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

AAR-POS-d2a4d1df-25
0.338

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.338

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

LON-WEI-8f408cad-3
0.338

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

AAR-POS-d2a4d1df-22
0.338

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

MAR-TRE-6a44bbf2-52
0.338

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

MAR-LAB-ca4662a6-2
0.338

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

DRR-IMP-db50bf6e-2
0.338

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.338

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

MAK-UNK-6ca90168-8
0.338

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.338

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

AAR-POS-0daf6b7e-16
0.333

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(F)c2)CC1

GIA-UNK-7337c2f3-5
0.333

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N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-1
0.333

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

MAK-UNK-6ca90168-6
0.333

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

MAK-UNK-987948f6-5
0.333

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

JOH-UNI-27ac80fd-25
0.333

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

MIH-UNI-e573136b-7
0.333

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COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-8
0.333

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

VIK-SYN-bf9c9ac8-2
0.333

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.333

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

SWA-SYN-d2e6fa14-1
0.333

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Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1

MAR-TRE-6a44bbf2-41
0.333

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

MAR-TRE-6a44bbf2-29
0.333

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

SWA-SYN-6423ea73-1
0.333

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

SEL-UNI-cd366922-9
0.329

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Discussion:

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