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

• ChemBase ID: 229799
• Molecular Formular: C16H13N5O3
• Molecular Mass: 323.30612
• Monoisotopic Mass: 323.1018393
• SMILES: C1(=C(N(NC(=O)c2occc2)CC1=O)N)c1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1ccco1)NN1CC(=O)C(=C1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H13N5O3/c17-14-13(15-18-9-4-1-2-5-10(9)19-15)11(22)8-21(14)20-16(23)12-6-3-7-24-12/h1-7H,8,17H2,(H,18,19)(H,20,23)
• InChIKey: NDKPYFVSADZWNL-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]furan-2-carboxamide
• IUPAC Traditional name: N-[2-amino-3-(1H-1,3-benzodiazol-2-yl)-4-oxo-5H-pyrrol-1-yl]furan-2-carboxamide
• Synonyms: Furan-2-carboxylic acid [5-amino-4-(1H-benzoimidazol-2-yl)-3-oxo-2,3-dihydro-pyrrol-1-yl]-amide

Database IDs

• MDL Number: MFCD02713059
• PubChem SID: 164285709
• PubChem CID: 2331164

CALCULATED PROPERTIES

• Acid pKa: 5.50194
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.22215317
• LogD (pH = 7.4): -1.310951
• Log P: 0.3701125
• Molar Refractivity: 94.3963 cm^3
• Polarizability: 32.780174 Å^3
• Polar Surface Area: 117.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%