3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide

C19H23N3O3S2 — CID 166325276

IUPAC3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide
SMILESCS(=O)(=O)c1cccnc1C(=O)Nc1nc2c(s1)CC1(CCCCC1)CC2
InChIInChI=1S/C19H23N3O3S2/c1-27(24,25)15-6-5-11-20-16(15)17(23)22-18-21-13-7-10-19(12-14(13)26-18)8-3-2-4-9-19/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,22,23)
InChIKeyUXGJNWWKIQGCBR-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.63
Rot. Bonds3

About 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide

3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide (PubChem CID 166325276) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide
PubChem CID166325276
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide
SMILESCS(=O)(=O)c1cccnc1C(=O)Nc1nc2c(s1)CC1(CCCCC1)CC2
InChIInChI=1S/C19H23N3O3S2/c1-27(24,25)15-6-5-11-20-16(15)17(23)22-18-21-13-7-10-19(12-14(13)26-18)8-3-2-4-9-19/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,22,23)
InChIKeyUXGJNWWKIQGCBR-UHFFFAOYSA-N
XLogP3.63
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)pyridine-3-carboxylic acid
CID 63615433
N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)acetamide
CID 144882024
3-amino-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrazine-2-carboxamide
CID 17456714
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2439718
N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,4'-oxane]-2-ylthieno[3,2-c]pyridine-7-carboxamide
CID 167774586
1-[(3-methylsulfonyl-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 114598246
2-piperidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 55507349
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7266998
5-propan-2-yl-1-pyridin-2-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrazole-4-carboxamide
CID 46427351
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
4-tert-butyl-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 3595429
5-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 17191257

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide?
The IUPAC name of 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide (CID 166325276) is 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide?
The canonical SMILES for 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide is CS(=O)(=O)c1cccnc1C(=O)Nc1nc2c(s1)CC1(CCCCC1)CC2.
What is the InChIKey of 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide?
The InChIKey is UXGJNWWKIQGCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-27(24,25)15-6-5-11-20-16(15)17(23)22-18-21-13-7-10-19(12-14(13)26-18)8-3-2-4-9-19/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,22,23).
What are the key properties of 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide?
3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-spiro[5,7-dihydro-4H-1,3-benzothiazole-6,1'-cyclohexane]-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 166325276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).