1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid

C14H13N3O3 — CID 115543861

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1noc(C)c1Cn1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C14H13N3O3/c1-8-11(9(2)20-16-8)6-17-7-15-13-10(14(18)19)4-3-5-12(13)17/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyWCWPRTRLXWEIDM-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.39
Rot. Bonds3

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115543861) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115543861
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1noc(C)c1Cn1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C14H13N3O3/c1-8-11(9(2)20-16-8)6-17-7-15-13-10(14(18)19)4-3-5-12(13)17/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyWCWPRTRLXWEIDM-UHFFFAOYSA-N
XLogP2.39
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 113332237
1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543397
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543314
1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543615
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81435987
1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
CID 115543574
1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
CID 114162760
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 61391170
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methylindol-3-yl]ethanone
CID 117098562
1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114137775

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid (CID 115543861) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid is Cc1noc(C)c1Cn1cnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is WCWPRTRLXWEIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8-11(9(2)20-16-8)6-17-7-15-13-10(14(18)19)4-3-5-12(13)17/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).