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

• ChemBase ID: 222920
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: c1(c2nc3c(n2C)ccc(NC(=O)c2ccccc2)c3)c(c(cn1C)C(=O)N(C)C)OC
• Canonical SMILES: COc1c(cn(c1c1nc2c(n1C)ccc(c2)NC(=O)c1ccccc1)C)C(=O)N(C)C
• InChI: InChI=1S/C24H25N5O3/c1-27(2)24(31)17-14-28(3)20(21(17)32-5)22-26-18-13-16(11-12-19(18)29(22)4)25-23(30)15-9-7-6-8-10-15/h6-14H,1-5H3,(H,25,30)
• InChIKey: WEXNPWLELKGIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278830
• PubChem CID: 45490570

CALCULATED PROPERTIES

• Acid pKa: 10.757485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9292028
• LogD (pH = 7.4): 2.9630806
• Log P: 2.9637177
• Molar Refractivity: 135.3683 cm^3
• Polarizability: 47.781425 Å^3
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds