N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 739016
• Molecular Formular: C16H14N6OS
• Molecular Mass: 338.38696
• Monoisotopic Mass: 338.0949801
• SMILES: c12n(cc(n1)CCNC(=O)c1cc(n3cnnc3)ccc1)ccs2
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H14N6OS/c23-15(12-2-1-3-14(8-12)22-10-18-19-11-22)17-5-4-13-9-21-6-7-24-16(21)20-13/h1-3,6-11H,4-5H2,(H,17,23)
• InChIKey: BWLBSISLUCBQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.225618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.693598
• LogD (pH = 7.4): 0.71298486
• Log P: 0.7132377
• Molar Refractivity: 114.4419 cm^3
• Polarizability: 34.31048 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.42
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5