2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide

C30H31Cl2N5O2S — CID 4234180

IUPAC2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C30H31Cl2N5O2S/c1-2-12-37(29(38)25-10-3-4-11-26(25)32)19-24-9-6-13-36(24)20-28-33-27(21-40-28)30(39)35-16-14-34(15-17-35)23-8-5-7-22(31)18-23/h3-11,13,18,21H,2,12,14-17,19-20H2,1H3
InChIKeyAYQAXPWUBMQESC-UHFFFAOYSA-N
MW596.58 g/mol
LogP6.31
Rot. Bonds9

About 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide

2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide (PubChem CID 4234180) has the molecular formula C30H31Cl2N5O2S and a molecular weight of 596.58 g/mol. Its IUPAC name is 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
PubChem CID4234180
Molecular FormulaC30H31Cl2N5O2S
Molecular Weight596.58 g/mol
Exact Mass595.16
IUPAC Name2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C30H31Cl2N5O2S/c1-2-12-37(29(38)25-10-3-4-11-26(25)32)19-24-9-6-13-36(24)20-28-33-27(21-40-28)30(39)35-16-14-34(15-17-35)23-8-5-7-22(31)18-23/h3-11,13,18,21H,2,12,14-17,19-20H2,1H3
InChIKeyAYQAXPWUBMQESC-UHFFFAOYSA-N
XLogP6.31
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 4692272
N-[[1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 4557345
2-[[2-[[(2-chlorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 42788487
N-[2-(2,4-dichlorophenyl)ethyl]-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 3993765
N-[[1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42788469
2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 42788432
N-(3,4-dimethylphenyl)-2-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 42788440
N-[[1-[[5-[4-(3-chlorophenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 42666140
[2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 53161120
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 7264844
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4313067
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 42788464

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The IUPAC name of 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide (CID 4234180) is 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide is CCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
The InChIKey is AYQAXPWUBMQESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O2S/c1-2-12-37(29(38)25-10-3-4-11-26(25)32)19-24-9-6-13-36(24)20-28-33-27(21-40-28)30(39)35-16-14-34(15-17-35)23-8-5-7-22(31)18-23/h3-11,13,18,21H,2,12,14-17,19-20H2,1H3.
What are the key properties of 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide?
2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide has a molecular weight of 596.58 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 4234180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).