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

• ChemBase ID: 222919
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccccc2)c3)c(c(cn1C)C(=O)NC)OC
• Canonical SMILES: CNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C23H23N5O3/c1-24-23(30)16-13-27(2)19(20(16)31-4)21-26-17-12-15(10-11-18(17)28(21)3)25-22(29)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,24,30)(H,25,29)
• InChIKey: CKCZHGSBLGHGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278829
• PubChem CID: 45490569

CALCULATED PROPERTIES

• Acid pKa: 10.756361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7055109
• LogD (pH = 7.4): 2.739404
• Log P: 2.7400415
• Molar Refractivity: 130.4716 cm^3
• Polarizability: 45.938766 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds