(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide

C20H19N3O4S2 — CID 162522975

IUPAC(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C20H19N3O4S2/c24-20(22-15-1-4-19-17(10-15)21-12-28-19)14-5-7-23(11-14)29(25,26)16-2-3-18-13(9-16)6-8-27-18/h1-4,9-10,12,14H,5-8,11H2,(H,22,24)/t14-/m1/s1
InChIKeyBRMNBWQFOPPKRW-CQSZACIVSA-N
MW429.52 g/mol
LogP2.88
Rot. Bonds4

About (3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide

(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide (PubChem CID 162522975) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide
PubChem CID162522975
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C20H19N3O4S2/c24-20(22-15-1-4-19-17(10-15)21-12-28-19)14-5-7-23(11-14)29(25,26)16-2-3-18-13(9-16)6-8-27-18/h1-4,9-10,12,14H,5-8,11H2,(H,22,24)/t14-/m1/s1
InChIKeyBRMNBWQFOPPKRW-CQSZACIVSA-N
XLogP2.88
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide
CID 162523062
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperidine-4-carboxamide
CID 162523036
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide
CID 162523095
N-(1,3-benzothiazol-5-yl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 131895532
N-(1,3-benzothiazol-5-yl)-1-(2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 162522988
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51294863
(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 162523016
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carbaldehyde
CID 162360978
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3,4-diol
CID 106672599
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-amine
CID 43556396
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 27151827

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide (CID 162522975) is (3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1.
What is the InChIKey of (3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide?
The InChIKey is BRMNBWQFOPPKRW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c24-20(22-15-1-4-19-17(10-15)21-12-28-19)14-5-7-23(11-14)29(25,26)16-2-3-18-13(9-16)6-8-27-18/h1-4,9-10,12,14H,5-8,11H2,(H,22,24)/t14-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide?
(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 2.88, 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-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 162522975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).