1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C21H22N4O3S3 — CID 16828251

IUPAC1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccncc3)cs2)CC1
InChIInChI=1S/C21H22N4O3S3/c1-29-18-4-2-3-5-19(18)31(27,28)25-12-8-16(9-13-25)20(26)24-21-23-17(14-30-21)15-6-10-22-11-7-15/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,23,24,26)
InChIKeyMLMKHDKXPZZIQU-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.97
Rot. Bonds6

About 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 16828251) has the molecular formula C21H22N4O3S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID16828251
Molecular FormulaC21H22N4O3S3
Molecular Weight474.63 g/mol
Exact Mass474.09
IUPAC Name1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccncc3)cs2)CC1
InChIInChI=1S/C21H22N4O3S3/c1-29-18-4-2-3-5-19(18)31(27,28)25-12-8-16(9-13-25)20(26)24-21-23-17(14-30-21)15-6-10-22-11-7-15/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,23,24,26)
InChIKeyMLMKHDKXPZZIQU-UHFFFAOYSA-N
XLogP3.97
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828426
1-(2-methylsulfanylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828269
1-(2-methylsulfanylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 16935009
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828284
1-(benzenesulfonyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 26203036
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934366
N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828258
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38868649
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220
1-(4-methoxyphenyl)sulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16831850
N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935021
1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16934370

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 16828251) is 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide is CSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccncc3)cs2)CC1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is MLMKHDKXPZZIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S3/c1-29-18-4-2-3-5-19(18)31(27,28)25-12-8-16(9-13-25)20(26)24-21-23-17(14-30-21)15-6-10-22-11-7-15/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,23,24,26).
What are the key properties of 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16828251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).