N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 565133
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c12nc(cn1ccs2)CNC(=O)c1c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H16N4O2S/c1-22-15-12(7-10-3-2-4-13(10)19-15)14(21)17-8-11-9-20-5-6-23-16(20)18-11/h5-7,9H,2-4,8H2,1H3,(H,17,21)
• InChIKey: WJVMZFIOZPQPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7636958
• LogD (pH = 7.4): 1.7740928
• Log P: 1.7742275
• Molar Refractivity: 98.6551 cm^3
• Polarizability: 32.565136 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -4.81
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4