(4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile

C18H17N3O3S — CID 54490742

IUPAC(4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@@H]1CSCN1C(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C18H17N3O3S/c19-9-13-10-25-11-21(13)17(22)14-5-3-7-20(14)18(23)16-8-12-4-1-2-6-15(12)24-16/h1-2,4,6,8,13-14H,3,5,7,10-11H2/t13-,14+/m1/s1
InChIKeyXVNMSXUGJWLPLV-KGLIPLIRSA-N
MW355.42 g/mol
LogP2.46
Rot. Bonds2

About (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 54490742) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID54490742
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@@H]1CSCN1C(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C18H17N3O3S/c19-9-13-10-25-11-21(13)17(22)14-5-3-7-20(14)18(23)16-8-12-4-1-2-6-15(12)24-16/h1-2,4,6,8,13-14H,3,5,7,10-11H2/t13-,14+/m1/s1
InChIKeyXVNMSXUGJWLPLV-KGLIPLIRSA-N
XLogP2.46
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile with MolForge

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Related Compounds

1-[4-(1-benzofuran-2-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]prop-2-en-1-one
CID 172889664
1-benzofuran-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484568
(2R)-1-(5-bromo-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
CID 95118501
1-benzofuran-2-yl-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 2563679
1-benzofuran-2-yl-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94249820
1-benzofuran-2-yl-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978326
1-benzofuran-2-yl-(3-bromopiperidin-1-yl)methanone
CID 80660959
(2S)-1-[(2S)-1-[2-(pyrrolidine-1-carbonyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11406756
N-(1-benzofuran-2-carbonyl)-2-cyanoaziridine-1-carboxamide
CID 21162016
1-(1-benzofuran-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363980
1-benzofuran-2-yl-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95351459
1-benzofuran-2-yl-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787419

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile (CID 54490742) is (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile is N#C[C@@H]1CSCN1C(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2o1.
What is the InChIKey of (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is XVNMSXUGJWLPLV-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H17N3O3S/c19-9-13-10-25-11-21(13)17(22)14-5-3-7-20(14)18(23)16-8-12-4-1-2-6-15(12)24-16/h1-2,4,6,8,13-14H,3,5,7,10-11H2/t13-,14+/m1/s1.
What are the key properties of (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile?
(4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 355.42 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-1-(1-benzofuran-2-carbonyl)pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 54490742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).