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

• ChemBase ID: 221462
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H18N4O2S/c23-16(21-18-19-8-10-25-18)5-6-17(24)22-9-7-15-13(11-22)12-3-1-2-4-14(12)20-15/h1-4,8,10,20H,5-7,9,11H2,(H,19,21,23)
• InChIKey: MMBFYBYDIAGVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277372
• PubChem CID: 29147408

CALCULATED PROPERTIES

• Acid pKa: 10.77755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5736911
• LogD (pH = 7.4): 1.5735215
• Log P: 1.5736945
• Molar Refractivity: 97.1082 cm^3
• Polarizability: 37.474712 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds