2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide

C24H26ClN3O3S3 — CID 5004948

IUPAC2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1ccccc1CNC(=O)c1csc(C2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)n1
InChIInChI=1S/C24H26ClN3O3S3/c1-16-7-8-19(13-20(16)25)34(30,31)28-11-9-17(10-12-28)24-27-21(15-33-24)23(29)26-14-18-5-3-4-6-22(18)32-2/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,26,29)
InChIKeyLISATBRZWJCWCD-UHFFFAOYSA-N
MW536.14 g/mol
LogP5.33
Rot. Bonds7

About 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 5004948) has the molecular formula C24H26ClN3O3S3 and a molecular weight of 536.14 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID5004948
Molecular FormulaC24H26ClN3O3S3
Molecular Weight536.14 g/mol
Exact Mass535.08
IUPAC Name2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1ccccc1CNC(=O)c1csc(C2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)n1
InChIInChI=1S/C24H26ClN3O3S3/c1-16-7-8-19(13-20(16)25)34(30,31)28-11-9-17(10-12-28)24-27-21(15-33-24)23(29)26-14-18-5-3-4-6-22(18)32-2/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,26,29)
InChIKeyLISATBRZWJCWCD-UHFFFAOYSA-N
XLogP5.33
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.14
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 5004852
N-[(3-chloro-4-methylphenyl)methyl]-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3846214
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5007887
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'-(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-(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
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3456165
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-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 23963634
[2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1,3-thiazol-4-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
CID 23913159

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 5004948) is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide is CSc1ccccc1CNC(=O)c1csc(C2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)n1.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LISATBRZWJCWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S3/c1-16-7-8-19(13-20(16)25)34(30,31)28-11-9-17(10-12-28)24-27-21(15-33-24)23(29)26-14-18-5-3-4-6-22(18)32-2/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,26,29).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 536.14 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5004948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).