2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide

C25H28ClN3O5S2 — CID 3309773

IUPAC2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2csc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)n2)cc(OC)c1
InChIInChI=1S/C25H28ClN3O5S2/c1-16-4-5-21(13-22(16)26)36(31,32)29-8-6-18(7-9-29)25-28-23(15-35-25)24(30)27-14-17-10-19(33-2)12-20(11-17)34-3/h4-5,10-13,15,18H,6-9,14H2,1-3H3,(H,27,30)
InChIKeyDTSBTOHFVPBBLL-UHFFFAOYSA-N
MW550.10 g/mol
LogP4.62
Rot. Bonds8

About 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3309773) has the molecular formula C25H28ClN3O5S2 and a molecular weight of 550.10 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID3309773
Molecular FormulaC25H28ClN3O5S2
Molecular Weight550.10 g/mol
Exact Mass549.12
IUPAC Name2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(CNC(=O)c2csc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)n2)cc(OC)c1
InChIInChI=1S/C25H28ClN3O5S2/c1-16-4-5-21(13-22(16)26)36(31,32)29-8-6-18(7-9-29)25-28-23(15-35-25)24(30)27-14-17-10-19(33-2)12-20(11-17)34-3/h4-5,10-13,15,18H,6-9,14H2,1-3H3,(H,27,30)
InChIKeyDTSBTOHFVPBBLL-UHFFFAOYSA-N
XLogP4.62
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 5004852
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'-(pyridine-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3866651
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-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3861771
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]-1,3-thiazol-4-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
CID 23913159
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 3309773) is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide is COc1cc(CNC(=O)c2csc(C3CCN(S(=O)(=O)c4ccc(C)c(Cl)c4)CC3)n2)cc(OC)c1.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is DTSBTOHFVPBBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S2/c1-16-4-5-21(13-22(16)26)36(31,32)29-8-6-18(7-9-29)25-28-23(15-35-25)24(30)27-14-17-10-19(33-2)12-20(11-17)34-3/h4-5,10-13,15,18H,6-9,14H2,1-3H3,(H,27,30).
What are the key properties of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 550.10 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3309773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).