(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile

C21H15N3O — CID 2376701

IUPAC(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)Cc1cccc2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H15N3O/c22-13-17(21-23-18-10-3-4-11-19(18)24-21)20(25)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11,17H,12H2,(H,23,24)/t17-/m1/s1
InChIKeyGLSDBQUKWXDBSJ-QGZVFWFLSA-N
MW325.37 g/mol
LogP4.14
Rot. Bonds4

About (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile

(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile (PubChem CID 2376701) has the molecular formula C21H15N3O and a molecular weight of 325.37 g/mol. Its IUPAC name is (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
PubChem CID2376701
Molecular FormulaC21H15N3O
Molecular Weight325.37 g/mol
Exact Mass325.12
IUPAC Name(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)Cc1cccc2ccccc12)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H15N3O/c22-13-17(21-23-18-10-3-4-11-19(18)24-21)20(25)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11,17H,12H2,(H,23,24)/t17-/m1/s1
InChIKeyGLSDBQUKWXDBSJ-QGZVFWFLSA-N
XLogP4.14
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
CID 86977594
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
(2S)-2-(1H-benzimidazol-2-yl)-3-oxo-6-pyridin-2-ylhexanenitrile
CID 97083871
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705
(2S)-2-(1H-benzimidazol-2-yl)-4-(3-fluoro-4-methoxyphenyl)-3-oxobutanenitrile
CID 94140155
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
CID 47052775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile?
The IUPAC name of (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile (CID 2376701) is (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile.
What is the SMILES notation for (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile?
The canonical SMILES for (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile is N#C[C@H](C(=O)Cc1cccc2ccccc12)c1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile?
The InChIKey is GLSDBQUKWXDBSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H15N3O/c22-13-17(21-23-18-10-3-4-11-19(18)24-21)20(25)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-11,17H,12H2,(H,23,24)/t17-/m1/s1.
What are the key properties of (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile?
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile has a molecular weight of 325.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile is sourced from PubChem (CID 2376701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).