5-(5-benzamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 222906
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccccc2)c3)c(c(cn1C)C(=O)N)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccccc1)C)C(=O)N
• InChI: InChI=1S/C22H21N5O3/c1-26-12-15(20(23)28)19(30-3)18(26)21-25-16-11-14(9-10-17(16)27(21)2)24-22(29)13-7-5-4-6-8-13/h4-12H,1-3H3,(H2,23,28)(H,24,29)
• InChIKey: PIMLCEIOJMCHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-benzamido-1-methyl-1H-1,3-benzodiazol-2-yl)-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-(5-benzamido-1-methyl-1,3-benzodiazol-2-yl)-4-methoxy-1-methylpyrrole-3-carboxamide

Database IDs

• PubChem SID: 164278816
• PubChem CID: 45490559

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.481819
• LogD (pH = 7.4): 2.5157292
• Log P: 2.5163655
• Molar Refractivity: 125.5749 cm^3
• Polarizability: 44.09643 Å^3
• Polar Surface Area: 104.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.754889

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds