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

C21H22N4O3S3 — CID 16828426

IUPAC1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccncc4)cs3)CC2)cc1
InChIInChI=1S/C21H22N4O3S3/c1-29-17-2-4-18(5-3-17)31(27,28)25-12-8-16(9-13-25)20(26)24-21-23-19(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)
InChIKeyIYSYSQDSJCTAOY-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.97
Rot. Bonds6

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

1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 16828426) has the molecular formula C21H22N4O3S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID16828426
Molecular FormulaC21H22N4O3S3
Molecular Weight474.63 g/mol
Exact Mass474.09
IUPAC Name1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccncc4)cs3)CC2)cc1
InChIInChI=1S/C21H22N4O3S3/c1-29-17-2-4-18(5-3-17)31(27,28)25-12-8-16(9-13-25)20(26)24-21-23-19(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)
InChIKeyIYSYSQDSJCTAOY-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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934366
1-(4-methylsulfanylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16934370
1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828251
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932
1-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16804460
1-(benzenesulfonyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 26203036
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831727
1-(4-methoxyphenyl)sulfonyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16831850
N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719450
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38868649
N-[4-(7-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828473
1-(4-chlorophenyl)sulfonyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16827220

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 16828426) is 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccncc4)cs3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is IYSYSQDSJCTAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S3/c1-29-17-2-4-18(5-3-17)31(27,28)25-12-8-16(9-13-25)20(26)24-21-23-19(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-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-(4-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-(4-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 16828426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).