Molecule Details

DAN-PUR-3907f623-2 View Submission
CC(=O)[C@@H]1CN(C(=O)CCl)C[C@H](CC(N)=O)N1C(C)=O
piperazine-chloroacetamide Ordered Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)[C@@H]1CN(C(=O)CCl)C[C@H](CC(N)=O)N1C(C)=O
MW: 303.746
Fraction sp3: 0.67
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 100.78
cLogP: -0.882499999999998
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: synthesis in progress

Ketones

Ketone

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

AAR-POS-0daf6b7e-21

View
CCC(=N)N

AAR-POS-d2a4d1df-17

View
O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1

View

CC(=O)N1CCN(C(=O)CCl)C[C@@H]1CC(N)=O

DAN-PUR-3907f623-1
0.433

View
CC(=O)N1C2CC([C@@H]1CC(N)=O)N(C(=O)CCl)C2

MAK-UNK-ec98eaf6-29
0.354

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

MAK-UNK-95198336-9
0.333

View
Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.312

View
NC(=O)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-5
0.304

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

AAR-POS-0daf6b7e-21
0.302

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

MAK-UNK-750cfbcc-1
0.298

View
CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.291

View
NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.283

View
O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.283

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

SAD-SAT-1b030f84-4
0.279

View
O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.278

View
CC(=O)N1[C@@H](CC(N)=O)C2C[C@]1(C(C)=O)CN2C(=O)CCl

MAK-UNK-ec98eaf6-30
0.274

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

MAK-UNK-704ed37c-11
0.273

View
NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.270

View
CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.267

View
Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1
0.266

View
NC(=O)C1CCN(C(=O)CCl)CN1

MAK-UNK-704ed37c-14
0.262

View
O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.260

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

SAD-SAT-1b030f84-9
0.260

View
O=C(CCl)N1C[S+]([O-])C1

MAK-UNK-95198336-11
0.259

View
O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.259

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

MAK-UNK-987948f6-5
0.259

View
CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.259

View
N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.258

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.258

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.258

View
CC(=O)[C@@H]1C2C[C@@](CC(N)=O)(CN2C(=O)CCl)N1C(C)=O

MAK-UNK-ec98eaf6-31
0.257

View
O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.255

View
O=C(CCl)N1CSC1

MAK-UNK-95198336-6
0.255

View
O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.255

View
N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.254

View
NC(=O)C1CCN(C(=O)CCl)CS1

MAK-UNK-704ed37c-17
0.254

View
O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.254

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

MAK-UNK-987948f6-4
0.250

View
CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.247

View
CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-2
0.247

View
NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

NIR-THE-c331be7a-4
0.247

View
NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

MIH-UNI-e573136b-9
0.247

View
CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.247

View
CCCN(CC)C(=O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-5
0.246

View
O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.246

View
O=C(CCl)N1CCOC1

SAD-SAT-6b5a89f0-2
0.246

View
O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.245

View
N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.244

View
CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-3
0.244

View
NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.244

View
CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.244

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

SAD-SAT-edc8a235-7
0.242

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

MAK-UNK-704ed37c-13
0.242

View
O=C(CCl)N1C=CSC1

MAK-UNK-4b073b5c-20
0.241

View
CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.241

View
CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.240

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

SAD-SAT-5b1897b2-6
0.239

View
Cn1cc(N2CCCC2C(N)=O)c(CN2CCN(C(=O)CCl)CC2)n1

TAM-UNI-d1c3dd9f-2
0.239

View
CNC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-2
0.238

View
N#CC1CN(C(=O)CCl)CS1

SAD-SAT-6b5a89f0-5
0.238

View
O=C(CCl)N1CCCC(n2cc(-c3ccccc3)nn2)C1

STE-KUL-2e0d2e88-4
0.238

View
C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(N)=O)C1

SAD-SAT-c989feaa-7
0.238

View
Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)cc(=O)[nH]1

STU-CHA-545e7bd3-1
0.238

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

WAR-XCH-b0339bbe-18
0.238

View
O=C1CN(C(=O)CCl)CN1

SAD-SAT-edc8a235-10
0.237

View
CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.237

View
CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N

YOI-UNK-15f562e8-2
0.236

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

DRR-IMP-db50bf6e-1
0.235

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

MAK-UNK-52a1ef4b-2
0.235

View
O=C(CCl)N1CCCC(n2cc(-c3ccc(Cl)cc3)nn2)C1

STE-KUL-2e0d2e88-5
0.235

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

SWA-SYN-6423ea73-5
0.235

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

SWA-SYN-d2e6fa14-5
0.235

View
NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.235

View
O=C(CCl)N1CCN2CN(c3cc(Cl)cc(Cl)c3)CC2C1

HYO-UNK-1819783d-1
0.234

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

MAK-UNK-6c8f5f75-1
0.233

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

MAK-UNK-6ca90168-18
0.233

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

MAK-UNK-704ed37c-12
0.233

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

SAD-SAT-5b1897b2-2
0.233

View
O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.233

View
CC(=O)N1CCN(C(=O)CCl)C[C@@H]1c1cccnc1/C(C)=N/O

IAN-BAS-d38e7e67-1
0.233

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

AAR-POS-0daf6b7e-16
0.232

View
O=C(CCl)N1CCC(C(=O)N2CCOC2)CC1

MAK-UNK-704ed37c-3
0.232

View
O=C(CCl)N1Cc2cc3c([N+](=O)[O-])cccc3cc2C(c2ccccc2)C1

SAL-INS-1c7a5a55-5
0.231

View
O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.231

View
CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.231

View
CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.231

View
CO[C@H]1CN(C(=O)CCl)CCN1Cc1cc(Cl)cc(Cl)c1

PAT-MCD-fb0933e5-1
0.231

View
NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-9
0.230

View
NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-2
0.230

View
NC1=CN(C(=O)CCl)C(=O)C1

ASH-UNK-e28bb067-8
0.230

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

SAD-SAT-5b1897b2-9
0.230

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

SAD-SAT-1b030f84-8
0.230

View
N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.230

View
O=C(CCl)N1CCC(C(=O)N2CCCO2)CC1

MAK-UNK-704ed37c-2
0.229

View
O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.228

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

SAD-SAT-bc31ec01-2
0.228

View
NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.228

View
Cc1cccc(CN2C3CC([C@H]2CC(N)=O)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-3
0.227

View
O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.227

View
O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.227

View
N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.227

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

MAK-UNK-af83ef51-2
0.227

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

MAK-UNK-e4a48a85-13
0.227

View

Discussion:

Contributor: Daniel Flaherty, Purdue University - Thu, 26 Mar 2020 01:35:14 +0000