N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 651566
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: c12n(cc(n1)CCNC(=O)c1sc(cc1)C1OCCC1)ccs2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N3O2S2/c20-15(14-4-3-13(23-14)12-2-1-8-21-12)17-6-5-11-10-19-7-9-22-16(19)18-11/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,17,20)
• InChIKey: RQDUOSYAEAAKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.884114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2777267
• LogD (pH = 7.4): 2.2969363
• Log P: 2.2971869
• Molar Refractivity: 101.7296 cm^3
• Polarizability: 34.154106 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.07
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5