2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide

C19H24N6O2 — CID 91793735

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc21
InChIInChI=1S/C19H24N6O2/c1-24-16-5-4-13(18(27)22-7-2-3-17-20-8-9-21-17)11-15(16)23-19(24)25-10-6-14(26)12-25/h4-5,8-9,11,14,26H,2-3,6-7,10,12H2,1H3,(H,20,21)(H,22,27)/t14-/m0/s1
InChIKeyWLKBRWNKXVKSCF-AWEZNQCLSA-N
MW368.44 g/mol
LogP1.23
Rot. Bonds6

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 91793735) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID91793735
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc21
InChIInChI=1S/C19H24N6O2/c1-24-16-5-4-13(18(27)22-7-2-3-17-20-8-9-21-17)11-15(16)23-19(24)25-10-6-14(26)12-25/h4-5,8-9,11,14,26H,2-3,6-7,10,12H2,1H3,(H,20,21)(H,22,27)/t14-/m0/s1
InChIKeyWLKBRWNKXVKSCF-AWEZNQCLSA-N
XLogP1.23
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2-methylsulfonylethyl)benzimidazole-5-carboxamide
CID 72940357
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide
CID 72881756
N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 72900046
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 72939524
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxamide
CID 72892162
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1-propylimidazol-2-yl)methyl]benzimidazole-5-carboxamide
CID 72906682
N-ethyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 72839994
2-cyclopropyl-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide
CID 122423973
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)benzimidazole-5-carboxamide
CID 72930074
3-(4-chlorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 118463936
N-[3-(1H-imidazol-2-yl)propyl]-3-[(3S)-piperidin-3-yl]benzamide
CID 97200911
(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide (CID 91793735) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide is Cn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc21.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is WLKBRWNKXVKSCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-24-16-5-4-13(18(27)22-7-2-3-17-20-8-9-21-17)11-15(16)23-19(24)25-10-6-14(26)12-25/h4-5,8-9,11,14,26H,2-3,6-7,10,12H2,1H3,(H,20,21)(H,22,27)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 91793735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).