2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide

C17H22N4O2 — CID 51137872

IUPAC2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c([C@H]3CCN(C4CCOCC4)C3)nc12
InChIInChI=1S/C17H22N4O2/c18-16(22)13-2-1-3-14-15(13)20-17(19-14)11-4-7-21(10-11)12-5-8-23-9-6-12/h1-3,11-12H,4-10H2,(H2,18,22)(H,19,20)/t11-/m0/s1
InChIKeyQVZVFLNDWJRQKZ-NSHDSACASA-N
MW314.39 g/mol
LogP1.63
Rot. Bonds3

About 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide

2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 51137872) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
PubChem CID51137872
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c([C@H]3CCN(C4CCOCC4)C3)nc12
InChIInChI=1S/C17H22N4O2/c18-16(22)13-2-1-3-14-15(13)20-17(19-14)11-4-7-21(10-11)12-5-8-23-9-6-12/h1-3,11-12H,4-10H2,(H2,18,22)(H,19,20)/t11-/m0/s1
InChIKeyQVZVFLNDWJRQKZ-NSHDSACASA-N
XLogP1.63
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-1-methylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
CID 51137868
2-(1-acetylpyrrolidin-3-yl)-1H-benzimidazole-4-carboxamide
CID 18428045
2-[(3S)-1-acetylpyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
CID 51137901
2-[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide
CID 51137873
2-(1-acetylpiperidin-3-yl)-1H-benzimidazole-4-carboxamide
CID 18428036
2-(1-propan-2-ylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide
CID 18428049
2-(4-phenylcyclohexyl)-1H-benzimidazole-4-carboxamide
CID 22718147
2-[1-(benzenesulfonyl)piperidin-4-yl]-1H-benzimidazole-4-carboxamide
CID 25190740
2-(4-methoxycyclohexyl)-1H-benzimidazole-4-carboxamide
CID 10221158
2-(azepan-4-yl)-1H-benzimidazole-4-carboxamide
CID 25190722
methyl 2-(oxan-4-yl)-1H-benzimidazole-4-carboxylate
CID 113293378
2-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
CID 18428278

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide (CID 51137872) is 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c([C@H]3CCN(C4CCOCC4)C3)nc12.
What is the InChIKey of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is QVZVFLNDWJRQKZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N4O2/c18-16(22)13-2-1-3-14-15(13)20-17(19-14)11-4-7-21(10-11)12-5-8-23-9-6-12/h1-3,11-12H,4-10H2,(H2,18,22)(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide?
2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 51137872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).