2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile

C14H14N4O — CID 51137025

IUPAC2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile
SMILESCC(=O)N1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1
InChIInChI=1S/C14H14N4O/c1-9(19)18-5-4-11(8-18)14-16-12-3-2-10(7-15)6-13(12)17-14/h2-3,6,11H,4-5,8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyRBEUOEVENQWKKK-NSHDSACASA-N
MW254.29 g/mol
LogP1.77
Rot. Bonds1

About 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile

2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile (PubChem CID 51137025) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile
PubChem CID51137025
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile
SMILESCC(=O)N1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1
InChIInChI=1S/C14H14N4O/c1-9(19)18-5-4-11(8-18)14-16-12-3-2-10(7-15)6-13(12)17-14/h2-3,6,11H,4-5,8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyRBEUOEVENQWKKK-NSHDSACASA-N
XLogP1.77
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-cyano-1H-benzimidazol-2-yl)azetidine-1-carboxylic acid
CID 67466021
2-cyclooctyl-3H-benzimidazole-5-carbonitrile
CID 79004189
benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 22028923
[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-piperidin-1-ylmethanone
CID 1452977
N-[3-(6-cyano-1H-benzimidazol-2-yl)cyclohexyl]formamide
CID 143700091
2-(oxolan-2-yl)-3H-benzimidazole-5-carbonitrile
CID 79004157
2-(1-acetylpyrrolidin-3-yl)-1H-benzimidazole-4-carboxamide
CID 18428045
2-[(3S)-1-acetylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
CID 51137901
2-(2,2-dimethylcyclopentyl)-3H-benzimidazole-5-carbonitrile
CID 107184925
2,2-dimethyl-1-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 1430418
2-[[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyridine-4-carbonitrile
CID 118784728
cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 51137017

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile (CID 51137025) is 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile is CC(=O)N1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1.
What is the InChIKey of 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is RBEUOEVENQWKKK-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N4O/c1-9(19)18-5-4-11(8-18)14-16-12-3-2-10(7-15)6-13(12)17-14/h2-3,6,11H,4-5,8H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile?
2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 254.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-acetylpyrrolidin-3-yl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 51137025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).