N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide

C24H24ClN5O3S2 — CID 5007887

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NCc4nc5ccccc5[nH]4)cs3)CC2)cc1Cl
InChIInChI=1S/C24H24ClN5O3S2/c1-15-6-7-17(12-18(15)25)35(32,33)30-10-8-16(9-11-30)24-29-21(14-34-24)23(31)26-13-22-27-19-4-2-3-5-20(19)28-22/h2-7,12,14,16H,8-11,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyNYRHBJKWBLMEAQ-UHFFFAOYSA-N
MW530.08 g/mol
LogP4.48
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 5007887) has the molecular formula C24H24ClN5O3S2 and a molecular weight of 530.08 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID5007887
Molecular FormulaC24H24ClN5O3S2
Molecular Weight530.08 g/mol
Exact Mass529.10
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NCc4nc5ccccc5[nH]4)cs3)CC2)cc1Cl
InChIInChI=1S/C24H24ClN5O3S2/c1-15-6-7-17(12-18(15)25)35(32,33)30-10-8-16(9-11-30)24-29-21(14-34-24)23(31)26-13-22-27-19-4-2-3-5-20(19)28-22/h2-7,12,14,16H,8-11,13H2,1H3,(H,26,31)(H,27,28)
InChIKeyNYRHBJKWBLMEAQ-UHFFFAOYSA-N
XLogP4.48
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.08
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3846214
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5004948
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3309773
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 5004852
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3866651
ethyl N-[[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]carbamate
CID 3694716
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 5010874
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluoro-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 3343606
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 5004940
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3610085
[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 3754465
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3417898

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 5007887) is N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NCc4nc5ccccc5[nH]4)cs3)CC2)cc1Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NYRHBJKWBLMEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3S2/c1-15-6-7-17(12-18(15)25)35(32,33)30-10-8-16(9-11-30)24-29-21(14-34-24)23(31)26-13-22-27-19-4-2-3-5-20(19)28-22/h2-7,12,14,16H,8-11,13H2,1H3,(H,26,31)(H,27,28).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 530.08 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5007887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).