Molecule Details

IAN-BAS-44680fdf-1 View Submission
O=C(CCl)N1CCN(C(=O)Cc2ccc3cccc(-c4ccncc4)c3n2)CC1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CCl)N1CCN(C(=O)Cc2ccc3cccc(-c4ccncc4)c3n2)CC1
MW: 408.889
Fraction sp3: 0.27
HBA: 4
HBD: 0
Rotatable Bonds: 4
TPSA: 66.4
cLogP: 2.7489
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

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

BEN-BAS-c3742787-1
0.407

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.346

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O=C(CCl)N1CCN(S(=O)(=O)c2ccncc2)CC1

PEI-IMP-ca0b2813-2
0.346

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

NIM-UNI-310206f0-1
0.345

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3ccncc3)s2)CC1

NIM-UNI-310206f0-69
0.344

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

MAK-UNK-6ca90168-10
0.338

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

DRR-IMP-db50bf6e-2
0.329

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.326

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

GIA-UNK-7337c2f3-15
0.323

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

MAK-UNK-6ca90168-9
0.321

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.318

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.317

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.313

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

DRR-IMP-dff87f5e-2
0.311

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

MAK-UNK-7c9d1431-3
0.311

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

MED-COV-4280ac29-6
0.310

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O=C(CCl)N1CCN([C@@H](c2cccc(O)c2)c2ccncn2)CC1

NEH-REV-107bcf72-2
0.309

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.305

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.305

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

AHN-SAT-de2502ba-7
0.305

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

MAK-UNK-987948f6-2
0.304

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.302

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

MAK-UNK-704ed37c-11
0.300

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

SIM-SYN-f15aaa3a-1
0.296

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

STE-KUL-2e0d2e88-3
0.293

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

AAR-POS-0daf6b7e-16
0.293

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

SAD-SAT-1b030f84-5
0.293

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

SAD-SAT-1b030f84-9
0.292

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1

JOO-PER-58e158bd-1
0.292

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O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.289

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.289

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.289

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.289

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.287

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.287

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.287

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.286

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.286

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

DAR-DIA-3e9bbd81-12
0.286

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

MAK-UNK-6ca90168-15
0.286

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

PEI-IMP-668afc53-1
0.286

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

GIA-UNK-7337c2f3-2
0.286

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

MED-COV-4280ac29-18
0.283

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O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-8
0.283

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

PEI-IMP-ca0b2813-3
0.283

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

MAK-UNK-849bee6c-5
0.282

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O=C(CCl)N1CCN(C(c2cccc(Cl)c2)n2ccc3ccccc32)CC1

DAR-DIA-3e9bbd81-15
0.282

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

NAU-LAT-64f4b287-3
0.281

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

STE-KUL-2e0d2e88-2
0.281

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O=C(NS(=O)(=O)N1CCN(C(=O)CCl)CC1)c1ncccn1

SWA-SYN-6423ea73-6
0.281

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O=C(NS(=O)(=O)N1CCN(C(=O)CCl)CC1)c1ncccn1

SWA-SYN-d2e6fa14-6
0.281

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

SAD-SAT-3a925b8b-4
0.280

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

MAR-TRE-6a44bbf2-61
0.280

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

AAR-POS-d2a4d1df-29
0.280

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

MAK-UNK-6ca90168-20
0.280

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N#Cc1ccc(-c2cc(CN3CCN(C(=O)CCl)CC3)cc3cnccc23)cc1

FAB-UNK-7ad5ab26-2
0.280

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O=C(NCc1ccccn1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-8aee1169-1
0.280

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O=C(NCc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-52f1549c-1
0.280

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O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.280

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.279

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

SWA-SYN-6423ea73-1
0.279

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2
0.279

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

AAR-POS-d2a4d1df-32
0.279

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

SWA-SYN-d2e6fa14-1
0.279

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O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
0.279

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

SAD-SAT-3a925b8b-3
0.279

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

TAT-ENA-80bfd3e5-30
0.278

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

MED-COV-4280ac29-7
0.277

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

BEN-DND-6de5dfa0-16
0.277

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

NIR-THE-b7e8e081-2
0.277

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

DAR-DIA-fb20be43-2
0.277

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

LON-WEI-8f408cad-4
0.276

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

GIA-UNK-20b63697-7
0.276

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

AAR-POS-d2a4d1df-23
0.276

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

MAR-TRE-6a44bbf2-18
0.276

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

SAD-SAT-5b1897b2-2
0.276

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

BEN-DND-03406596-10
0.276

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

DRR-IMP-38dce17f-2
0.276

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

GIA-UNK-4de5abb1-2
0.276

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Cc1ccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)s1

SEA-TRI-2c7f3de8-1
0.276

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1

NIM-UNI-05f93fcc-6
0.276

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

GIA-UNK-7337c2f3-10
0.275

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

TAT-ENA-80bfd3e5-43
0.275

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-11
0.275

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

GIA-UNK-4de5abb1-1
0.275

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-65
0.275

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

AAR-POS-0daf6b7e-18
0.274

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

MAR-TRE-6a44bbf2-21
0.274

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

DRR-IMP-dff87f5e-4
0.274

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

MAK-UNK-7c9d1431-9
0.274

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

SAD-SAT-65574d3f-9
0.274

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

DRR-IMP-38dce17f-1
0.274

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(-c3ccccc3)c2)CC1

GIA-UNK-7337c2f3-11
0.274

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

PAU-UNI-19862c28-1
0.274

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O=C(CCl)N1CCN(C(c2cccc(F)c2)c2cc(Cl)cc(Cl)c2)CC1

GIA-UNK-4de5abb1-4
0.274

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

DAR-DIA-fb20be43-8
0.274

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

VIK-SYN-bf9c9ac8-2
0.273

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O=C(CCl)N1CCCN(C(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-8
0.273

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

MAK-UNK-7c9d1431-17
0.273

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

MAK-UNK-af83ef51-1
0.272

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Discussion:

Contributor: Ian Craig and Benjamin Merget, BASF SE - Fri, 24 Apr 2020 14:31:57 +0000