Molecule Details

NIM-UNI-310206f0-45 View Submission
COCCS(=O)(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
COCCS(=O)(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1
MW: 465.13
Fraction sp3: 0.63
HBA: 5
HBD: 0
Rotatable Bonds: 9
TPSA: 70.16
cLogP: 2.04
Covalent Warhead: ✔️
Covalent Fragment: ✔️

N,N-Dialkyl aniline derivatives (2)

Long aliphatic chain

Hetero_hetero

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

MED-COV-4280ac29-15

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CC(C)S(=O)(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-25
0.684

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)S(=O)(=O)C(F)(F)F)cc2F)CC1

NIM-UNI-310206f0-26
0.641

View
COCC(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-37
0.598

View
COCCS(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-14
0.586

View
Cc1cc(S(=O)(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)no1

NIM-UNI-310206f0-34
0.573

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-27
0.567

View
CC(C)C(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-29
0.556

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

NIM-UNI-310206f0-48
0.545

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CN(C)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-6
0.534

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)c3cncnc3)cc2F)CC1

NIM-UNI-310206f0-36
0.517

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COCCS(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-58
0.500

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)NCc3cccc(F)c3)cc2F)CC1

NIM-UNI-310206f0-54
0.485

View
Cc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)nc1

NIM-UNI-310206f0-44
0.484

View
Cc1cc(C(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)no1

NIM-UNI-310206f0-51
0.484

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)NC3CCCC3)cc2F)CC1

NIM-UNI-310206f0-63
0.484

View
O=C(CCl)N1CCN(c2c(F)cc(OCC3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-9
0.477

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O=C(CCl)N1CCN(c2c(F)cc(NCC3CC3)cc2F)CC1

NIM-UNI-310206f0-8
0.476

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Cc3ccccc3F)cc2F)CC1

NIM-UNI-310206f0-38
0.473

View
N#Cc1cccc(NC(=O)N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c1

NIM-UNI-310206f0-35
0.465

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-46
0.463

View
CC(C)S(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-13
0.462

View
COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-32
0.462

View
Cc1noc(C)c1NC(=O)N(CC1CC1)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-40
0.459

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Nc3ccncc3)cc2F)CC1

NIM-UNI-310206f0-42
0.458

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

NIM-UNI-310206f0-11
0.447

View
CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-23
0.440

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)C(F)(F)F)cc2F)CC1

NIM-UNI-310206f0-12
0.440

View
O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-7
0.434

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O=C(CCl)N1CCN(c2c(F)cc(-c3cn[nH]c3)cc2F)CC1

NIM-UNI-310206f0-4
0.419

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Cc3c[nH]c4ccccc34)cc2F)CC1

NIM-UNI-310206f0-31
0.415

View
CC(C)S(=O)(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-55
0.413

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-18
0.412

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

NIM-UNI-310206f0-1
0.412

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O=C(CCl)N1CCN(c2c(F)cc(N(c3ncccn3)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-28
0.406

View
COCC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-60
0.406

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-20
0.404

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-43
0.404

View
Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1

NIM-UNI-310206f0-19
0.402

View
Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)no1

NIM-UNI-310206f0-41
0.400

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O=C(CCl)N1CCN(c2c(F)cc(-c3cncnc3)cc2F)CC1

NIM-UNI-310206f0-3
0.400

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COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)cc1

NIM-UNI-310206f0-33
0.394

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-22
0.394

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)C(F)(F)F)cc2F)CC1

NIM-UNI-310206f0-47
0.390

View
Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)nc1

NIM-UNI-310206f0-15
0.390

View
O=C(CCl)N1CCN(c2c(F)cc(C3=CCOCC3)cc2F)CC1

NIM-UNI-310206f0-2
0.389

View
CC(C)C(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-57
0.381

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-17
0.381

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-24
0.380

View
O=C(CCl)N1CCN(c2c(F)cc(Nc3ncccn3)cc2F)CC1

NIM-UNI-310206f0-5
0.378

View
Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1ncccn1

NIM-UNI-310206f0-16
0.375

View
N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)c1

NIM-UNI-310206f0-21
0.370

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3cccc4[nH]ccc34)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-62
0.365

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-56
0.363

View
Cc1cc(S(=O)(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1

NIM-UNI-310206f0-52
0.362

View
O=C(CCl)N1CCN(c2c(F)cc(N(c3cncnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-39
0.361

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-66
0.353

View
Cc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)nc1

NIM-UNI-310206f0-61
0.348

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-65
0.345

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-50
0.345

View
Cc1cc(C(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)no1

NIM-UNI-310206f0-64
0.345

View
O=C(CCl)N1CCN(c2c(F)cc(Nc3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-10
0.343

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3ccccc3F)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-53
0.342

View
N#Cc1cccc(NC(=O)N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2cccc3[nH]ccc23)c1

NIM-UNI-310206f0-30
0.342

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

AAR-POS-0daf6b7e-18
0.341

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

SAD-SAT-5b1897b2-5
0.341

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3c[nH]c4ccccc34)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-49
0.339

View
Cc1noc(C)c1NC(=O)N(c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1)c1cccc2[nH]ccc12

NIM-UNI-310206f0-59
0.336

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

SAD-SAT-5b1897b2-10
0.329

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

MAT-POS-162a9720-4
0.321

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

DRR-IMP-38dce17f-2
0.310

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

KAI-MCD-cb49037b-1
0.310

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

SAD-SAT-65574d3f-9
0.310

View
O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.309

View
O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.309

View
O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.309

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

SAD-SAT-5b1897b2-4
0.306

View
COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-37
0.305

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

MAR-TRE-6a44bbf2-32
0.303

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1

ABB-MCD-f8003a30-1
0.303

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1

MAK-UNK-7c9d1431-10
0.303

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

NIL-NON-a189c016-1
0.303

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

MAT-POS-162a9720-2
0.303

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

PEI-IMP-ca0b2813-3
0.301

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

MAR-TRE-6a44bbf2-41
0.300

View
Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.300

View
CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.299

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

JIA-UNI-93b03cae-1
0.299

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

SAD-SAT-581007d4-1
0.299

View
CS1=CC(S(=O)(=O)N2CCN(C(=O)CCl)CC2)=CC1

MAK-UNK-d4768348-7
0.295

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

MAK-UNK-176ca439-4
0.295

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

MAK-UNK-3c359d2a-1
0.295

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

MED-COV-4280ac29-33
0.293

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

MAK-UNK-7c9d1431-19
0.293

View
COS1=CC(S(=O)(=O)N2CCN(C(=O)CCl)CC2)=CC1

MAK-UNK-d4768348-9
0.293

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

MAK-UNK-7c9d1431-17
0.292

View
COCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-3
0.291

View
CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1

MAK-UNK-e4a48a85-14
0.291

View
CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.290

View
COC(=O)C(NS(=O)(=O)NS(N)(=O)=O)c1ccc(CN2CCN(C(=O)CCl)CC2)cc1C

MAK-UNK-af83ef51-14
0.290

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

DRR-IMP-11d47bff-1
0.289

View

Discussion:

Contributor: Nimesh Mistry, University of Leeds - Mon, 11 May 2020 19:28:59 +0000