2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 224392
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)C(=O)Nc2nccs2)C1
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)c1ccccc1[nH]2)Nc1nccs1
• InChI: InChI=1S/C16H14N4O2S/c21-14(19-16-17-6-8-23-16)15(22)20-7-5-13-11(9-20)10-3-1-2-4-12(10)18-13/h1-4,6,8,18H,5,7,9H2,(H,17,19,21)
• InChIKey: RPXIKEOSBPAVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-N-(1,3-thiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164280302
• PubChem CID: 51052346

CALCULATED PROPERTIES

• Acid pKa: 9.934979
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7084099
• LogD (pH = 7.4): 1.7072238
• Log P: 1.7084259
• Molar Refractivity: 88.0098 cm^3
• Polarizability: 33.79833 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds