1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide

C17H21N3O3S3 — CID 55919536

IUPAC1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide
SMILESCc1csc(Sc2ccc(NC(=O)C3CCCCN3S(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H21N3O3S3/c1-12-11-24-17(18-12)25-14-8-6-13(7-9-14)19-16(21)15-5-3-4-10-20(15)26(2,22)23/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,21)
InChIKeyXISSVHYGYYVTIG-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.36
Rot. Bonds5

About 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide

1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide (PubChem CID 55919536) has the molecular formula C17H21N3O3S3 and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide
PubChem CID55919536
Molecular FormulaC17H21N3O3S3
Molecular Weight411.57 g/mol
Exact Mass411.07
IUPAC Name1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide
SMILESCc1csc(Sc2ccc(NC(=O)C3CCCCN3S(C)(=O)=O)cc2)n1
InChIInChI=1S/C17H21N3O3S3/c1-12-11-24-17(18-12)25-14-8-6-13(7-9-14)19-16(21)15-5-3-4-10-20(15)26(2,22)23/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,21)
InChIKeyXISSVHYGYYVTIG-UHFFFAOYSA-N
XLogP3.36
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-5-oxopyrrolidine-2-carboxamide
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N-[4-(methylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
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N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-methylsulfonylpiperidine-2-carboxamide
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N-[4-(4-methylphenoxy)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429298
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 71940519
N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240484
N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 61221418
(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
1-(benzenesulfonyl)-N-(4-tert-butylphenyl)piperidine-2-carboxamide
CID 2928504
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 24667604

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide (CID 55919536) is 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide is Cc1csc(Sc2ccc(NC(=O)C3CCCCN3S(C)(=O)=O)cc2)n1.
What is the InChIKey of 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide?
The InChIKey is XISSVHYGYYVTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S3/c1-12-11-24-17(18-12)25-14-8-6-13(7-9-14)19-16(21)15-5-3-4-10-20(15)26(2,22)23/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,21).
What are the key properties of 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide?
1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 55919536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).