N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide

C21H23N3O4 — CID 46943782

IUPACN-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2nc([C@H]3C[C@H](O)[C@@H](CO)O3)[nH]c2c1
InChIInChI=1S/C21H23N3O4/c1-24(11-13-5-3-2-4-6-13)21(27)14-7-8-15-16(9-14)23-20(22-15)18-10-17(26)19(12-25)28-18/h2-9,17-19,25-26H,10-12H2,1H3,(H,22,23)/t17-,18+,19+/m0/s1
InChIKeyFZMQHIQKIFRAQV-IPMKNSEASA-N
MW381.43 g/mol
LogP2.02
Rot. Bonds5

About N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide

N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 46943782) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide
PubChem CID46943782
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2nc([C@H]3C[C@H](O)[C@@H](CO)O3)[nH]c2c1
InChIInChI=1S/C21H23N3O4/c1-24(11-13-5-3-2-4-6-13)21(27)14-7-8-15-16(9-14)23-20(22-15)18-10-17(26)19(12-25)28-18/h2-9,17-19,25-26H,10-12H2,1H3,(H,22,23)/t17-,18+,19+/m0/s1
InChIKeyFZMQHIQKIFRAQV-IPMKNSEASA-N
XLogP2.02
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Hydroxycyclohexyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxamide
CID 127050562
2-(4-Hydroxycyclohexyl)-1-[2-(methylamino)ethyl]benzimidazole-5-carboxamide
CID 127050565
US9540364, example 14
CID 90064038
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-(2-hydroxy-3-methoxypropyl)benzimidazole-5-carboxamide
CID 126726291
2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxypropyl]-3-(2-methoxyethyl)benzimidazole-5-carboxamide
CID 126726402
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2R)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
CID 126726530
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
CID 126726531
1-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 3634387
N-(3-methoxypropyl)-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-benzimidazole-5-carboxamide
CID 49789979
N-(cyclohexylmethyl)-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-benzimidazole-5-carboxamide
CID 49791019
1-(3-methylphenyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,3-benzimidazole-5-carboxamide
CID 4055047
2-methyl-1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 4535707

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide (CID 46943782) is N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc2nc([C@H]3C[C@H](O)[C@@H](CO)O3)[nH]c2c1.
What is the InChIKey of N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is FZMQHIQKIFRAQV-IPMKNSEASA-N. The full InChI is InChI=1S/C21H23N3O4/c1-24(11-13-5-3-2-4-6-13)21(27)14-7-8-15-16(9-14)23-20(22-15)18-10-17(26)19(12-25)28-18/h2-9,17-19,25-26H,10-12H2,1H3,(H,22,23)/t17-,18+,19+/m0/s1.
What are the key properties of N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide?
N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 46943782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).