N-[5-amino-4-(1H-1,3-benzodiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]benzamide

• ChemBase ID: 229798
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: C1(=C(N(NC(=O)c2ccccc2)CC1=O)N)c1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1ccccc1)NN1CC(=O)C(=C1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H15N5O2/c19-16-15(17-20-12-8-4-5-9-13(12)21-17)14(24)10-23(16)22-18(25)11-6-2-1-3-7-11/h1-9H,10,19H2,(H,20,21)(H,22,25)
• InChIKey: TURXYTSBIONFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-amino-4-(1H-1,3-benzodiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]benzamide
• IUPAC Traditional name: N-[2-amino-3-(1H-1,3-benzodiazol-2-yl)-4-oxo-5H-pyrrol-1-yl]benzamide
• Synonyms: N-[5-Amino-4-(1H-benzoimidazol-2-yl)-3-oxo-2,3-dihydro-pyrrol-1-yl]-benzamide

Database IDs

• MDL Number: MFCD03154126
• PubChem SID: 164285708
• PubChem CID: 3795541

CALCULATED PROPERTIES

• Acid pKa: 5.359813
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0078284
• LogD (pH = 7.4): -0.55514187
• Log P: 1.2009621
• Molar Refractivity: 102.0054 cm^3
• Polarizability: 35.88033 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.993

Product Information

• Purity: 95%