(3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide

C21H18N4O3S2 — CID 162523062

IUPAC(3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3ncccc3c2)C1
InChIInChI=1S/C21H18N4O3S2/c26-21(24-16-3-6-20-19(11-16)23-13-29-20)15-7-9-25(12-15)30(27,28)17-4-5-18-14(10-17)2-1-8-22-18/h1-6,8,10-11,13,15H,7,9,12H2,(H,24,26)/t15-/m1/s1
InChIKeyXOPWYQFJXUSXOB-OAHLLOKOSA-N
MW438.53 g/mol
LogP3.49
Rot. Bonds4

About (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide

(3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide (PubChem CID 162523062) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide
PubChem CID162523062
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name(3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3ncccc3c2)C1
InChIInChI=1S/C21H18N4O3S2/c26-21(24-16-3-6-20-19(11-16)23-13-29-20)15-7-9-25(12-15)30(27,28)17-4-5-18-14(10-17)2-1-8-22-18/h1-6,8,10-11,13,15H,7,9,12H2,(H,24,26)/t15-/m1/s1
InChIKeyXOPWYQFJXUSXOB-OAHLLOKOSA-N
XLogP3.49
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide
CID 162522975
N-quinolin-6-yl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55784367
(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 162523016
1-(2,4-dimethylphenyl)sulfonyl-N-quinolin-6-ylpiperidine-4-carboxamide
CID 71540947
N-(1,3-benzothiazol-5-yl)-1-(2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 162522988
(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide
CID 162523095
6-[[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]quinoline
CID 167907378
2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 5010874
N-(1,3-benzothiazol-5-yl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 131895532
3-(quinolin-6-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550679
1-naphthalen-2-ylsulfonyl-N-pyridin-3-ylpiperidine-4-carboxamide
CID 6458338
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679416

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide (CID 162523062) is (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide is O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3ncccc3c2)C1.
What is the InChIKey of (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is XOPWYQFJXUSXOB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c26-21(24-16-3-6-20-19(11-16)23-13-29-20)15-7-9-25(12-15)30(27,28)17-4-5-18-14(10-17)2-1-8-22-18/h1-6,8,10-11,13,15H,7,9,12H2,(H,24,26)/t15-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide?
(3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 162523062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).