2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 221046
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCC(=O)Nc1nccs1)C2
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H17N5O2S/c23-15(21-16-18-6-8-25-16)9-19-17(24)22-7-5-12-11-3-1-2-4-13(11)20-14(12)10-22/h1-4,6,8,20H,5,7,9-10H2,(H,19,24)(H,18,21,23)
• InChIKey: OHJMNFSHAKDXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-N-(1,3-thiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164276956
• PubChem CID: 42507171

CALCULATED PROPERTIES

• Acid pKa: 10.612348
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3456428
• LogD (pH = 7.4): 1.345394
• Log P: 1.3456471
• Molar Refractivity: 95.7625 cm^3
• Polarizability: 36.78137 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds