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

• ChemBase ID: 220886
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCC(=O)Nc1nccs1)C2
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H19N5O2S/c24-16(22-17-19-8-10-26-17)5-7-20-18(25)23-9-6-13-12-3-1-2-4-14(12)21-15(13)11-23/h1-4,8,10,21H,5-7,9,11H2,(H,20,25)(H,19,22,24)
• InChIKey: CCYBKPXSLAORIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276796
• PubChem CID: 42506970

CALCULATED PROPERTIES

• Acid pKa: 10.768777
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5826565
• LogD (pH = 7.4): 1.5824833
• Log P: 1.5826598
• Molar Refractivity: 100.4619 cm^3
• Polarizability: 38.618546 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds