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

• ChemBase ID: 223008
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(c2nc3c(n2C)ccc(c3)NC(=O)C)c(c(cn1C)C(=O)NC(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)C)C)C(=O)NC(C)C
• InChI: InChI=1S/C20H25N5O3/c1-11(2)21-20(27)14-10-24(4)17(18(14)28-6)19-23-15-9-13(22-12(3)26)7-8-16(15)25(19)5/h7-11H,1-6H3,(H,21,27)(H,22,26)
• InChIKey: TXKNDXULGGIGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278918
• PubChem CID: 45490634

CALCULATED PROPERTIES

• Acid pKa: 13.366846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6231145
• LogD (pH = 7.4): 1.6587739
• Log P: 1.65925
• Molar Refractivity: 118.9685 cm^3
• Polarizability: 41.89251 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