2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide

C18H23N7O2 — CID 72881756

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCCn3ccnn3)ccc21
InChIInChI=1S/C18H23N7O2/c1-23-16-4-3-13(17(27)19-6-2-8-25-10-7-20-22-25)11-15(16)21-18(23)24-9-5-14(26)12-24/h3-4,7,10-11,14,26H,2,5-6,8-9,12H2,1H3,(H,19,27)/t14-/m0/s1
InChIKeyMMGUAUPVZJWWSV-AWEZNQCLSA-N
MW369.43 g/mol
LogP0.56
Rot. Bonds6

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide

2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide (PubChem CID 72881756) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide
PubChem CID72881756
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide
SMILESCn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCCn3ccnn3)ccc21
InChIInChI=1S/C18H23N7O2/c1-23-16-4-3-13(17(27)19-6-2-8-25-10-7-20-22-25)11-15(16)21-18(23)24-9-5-14(26)12-24/h3-4,7,10-11,14,26H,2,5-6,8-9,12H2,1H3,(H,19,27)/t14-/m0/s1
InChIKeyMMGUAUPVZJWWSV-AWEZNQCLSA-N
XLogP0.56
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-N-[3-(1H-imidazol-2-yl)propyl]-1-methylbenzimidazole-5-carboxamide
CID 91793735
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-(4-methylpyrazol-1-yl)ethyl]benzimidazole-5-carboxamide
CID 72892162
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-[(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-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(thian-4-yl)benzimidazole-5-carboxamide
CID 72930074
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(pyrazolidin-3-ylmethyl)benzimidazole-5-carboxamide
CID 134080884
(3,3-diethylpyrrolidin-1-yl)-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazol-5-yl]methanone
CID 72869622
4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide
CID 119066563

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide (CID 72881756) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide is Cn1c(N2CC[C@H](O)C2)nc2cc(C(=O)NCCCn3ccnn3)ccc21.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide?
The InChIKey is MMGUAUPVZJWWSV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-23-16-4-3-13(17(27)19-6-2-8-25-10-7-20-22-25)11-15(16)21-18(23)24-9-5-14(26)12-24/h3-4,7,10-11,14,26H,2,5-6,8-9,12H2,1H3,(H,19,27)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 72881756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).