2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde

C17H14N4O3 — CID 155709058

IUPAC2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1ccc2nc(Nc3nc4cc(C=O)ccc4n3C)oc2c1
InChIInChI=1S/C17H14N4O3/c1-21-14-6-3-10(9-22)7-13(14)18-16(21)20-17-19-12-5-4-11(23-2)8-15(12)24-17/h3-9H,1-2H3,(H,18,19,20)
InChIKeyXKFWRBIRGBCGLQ-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.28
Rot. Bonds4

About 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde

2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde (PubChem CID 155709058) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde
PubChem CID155709058
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1ccc2nc(Nc3nc4cc(C=O)ccc4n3C)oc2c1
InChIInChI=1S/C17H14N4O3/c1-21-14-6-3-10(9-22)7-13(14)18-16(21)20-17-19-12-5-4-11(23-2)8-15(12)24-17/h3-9H,1-2H3,(H,18,19,20)
InChIKeyXKFWRBIRGBCGLQ-UHFFFAOYSA-N
XLogP3.28
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-[(6-propan-2-yl-1,3-benzoxazol-2-yl)amino]benzimidazole-5-carbaldehyde
CID 155709095
ethyl 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
CID 155083762
2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 155083824
1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone
CID 159959596
6-methoxy-N-(1,3,4-oxadiazol-2-yl)-1,3-benzoxazol-2-amine
CID 148691871
ethyl 2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carboxylate
CID 155083767
carbon dioxide;6-fluoro-N-(1-methylbenzimidazol-2-yl)-1,3-benzoxazol-2-amine
CID 159576565
1-methyl-N-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
CID 155083834
2-(1,3-benzoxazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 155083774
2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde
CID 82160122
2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]ethanol
CID 146454064
N-(6-methoxy-1,3-benzoxazol-2-yl)-2-(4-methyl-5-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
CID 67501345

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde?
The IUPAC name of 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde (CID 155709058) is 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde is COc1ccc2nc(Nc3nc4cc(C=O)ccc4n3C)oc2c1.
What is the InChIKey of 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde?
The InChIKey is XKFWRBIRGBCGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-21-14-6-3-10(9-22)7-13(14)18-16(21)20-17-19-12-5-4-11(23-2)8-15(12)24-17/h3-9H,1-2H3,(H,18,19,20).
What are the key properties of 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde?
2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde has a molecular weight of 322.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazole-5-carbaldehyde is sourced from PubChem (CID 155709058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).