N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase ID: 837259
• Molecular Formular: C13H15N3O2S2
• Molecular Mass: 309.4071
• Monoisotopic Mass: 309.06056874
• SMILES: c12nc(cn1CCS2)CNC(=O)c1sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H15N3O2S2/c1-18-8-10-2-3-11(20-10)12(17)14-6-9-7-16-4-5-19-13(16)15-9/h2-3,7H,4-6,8H2,1H3,(H,14,17)
• InChIKey: WVLHQRHGVNQBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(methoxymethyl)thiophene-2-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(methoxymethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.722448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.71903
• LogD (pH = 7.4): 1.7605103
• Log P: 1.7610675
• Molar Refractivity: 80.6825 cm^3
• Polarizability: 30.458086 Å^3
• Polar Surface Area: 56.15 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: 0.6
• LOG S: -1.97
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5