2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide

C27H32ClN3O4S2 — CID 5004940

IUPAC2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NC(C)COc4c(C)cccc4C)cs3)CC2)cc1Cl
InChIInChI=1S/C27H32ClN3O4S2/c1-17-8-9-22(14-23(17)28)37(33,34)31-12-10-21(11-13-31)27-30-24(16-36-27)26(32)29-20(4)15-35-25-18(2)6-5-7-19(25)3/h5-9,14,16,20-21H,10-13,15H2,1-4H3,(H,29,32)
InChIKeyXXWUYFSSXWJLQW-UHFFFAOYSA-N
MW562.16 g/mol
LogP5.49
Rot. Bonds8

About 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 5004940) has the molecular formula C27H32ClN3O4S2 and a molecular weight of 562.16 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID5004940
Molecular FormulaC27H32ClN3O4S2
Molecular Weight562.16 g/mol
Exact Mass561.15
IUPAC Name2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NC(C)COc4c(C)cccc4C)cs3)CC2)cc1Cl
InChIInChI=1S/C27H32ClN3O4S2/c1-17-8-9-22(14-23(17)28)37(33,34)31-12-10-21(11-13-31)27-30-24(16-36-27)26(32)29-20(4)15-35-25-18(2)6-5-7-19(25)3/h5-9,14,16,20-21H,10-13,15H2,1-4H3,(H,29,32)
InChIKeyXXWUYFSSXWJLQW-UHFFFAOYSA-N
XLogP5.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.16
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 23880769
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
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-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 5010874
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-(2-fluoro-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 3343606
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'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide
CID 3873770
[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-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide (CID 5004940) is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NC(C)COc4c(C)cccc4C)cs3)CC2)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is XXWUYFSSXWJLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S2/c1-17-8-9-22(14-23(17)28)37(33,34)31-12-10-21(11-13-31)27-30-24(16-36-27)26(32)29-20(4)15-35-25-18(2)6-5-7-19(25)3/h5-9,14,16,20-21H,10-13,15H2,1-4H3,(H,29,32).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide?
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 562.16 g/mol, XLogP of 5.49, 8 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-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5004940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).