N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide

C20H19N3O4S2 — CID 16620827

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCC3Cc4ccccc4NC3=O)sc2c1
InChIInChI=1S/C20H19N3O4S2/c1-29(26,27)14-7-8-16-17(11-14)28-20(22-16)23-18(24)9-6-13-10-12-4-2-3-5-15(12)21-19(13)25/h2-5,7-8,11,13H,6,9-10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyJCFKJWJVYJNSIQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.23
Rot. Bonds5

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide (PubChem CID 16620827) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
PubChem CID16620827
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCC3Cc4ccccc4NC3=O)sc2c1
InChIInChI=1S/C20H19N3O4S2/c1-29(26,27)14-7-8-16-17(11-14)28-20(22-16)23-18(24)9-6-13-10-12-4-2-3-5-15(12)21-19(13)25/h2-5,7-8,11,13H,6,9-10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyJCFKJWJVYJNSIQ-UHFFFAOYSA-N
XLogP3.23
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 24627029
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26262465
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 2349260
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16615595
N-[4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26262558
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26687760
4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 108787890

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide (CID 16620827) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide is CS(=O)(=O)c1ccc2nc(NC(=O)CCC3Cc4ccccc4NC3=O)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
The InChIKey is JCFKJWJVYJNSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-29(26,27)14-7-8-16-17(11-14)28-20(22-16)23-18(24)9-6-13-10-12-4-2-3-5-15(12)21-19(13)25/h2-5,7-8,11,13H,6,9-10H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide has a molecular weight of 429.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide is sourced from PubChem (CID 16620827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).