N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 726821
• Molecular Formular: C16H13FN6OS2
• Molecular Mass: 388.4424232
• Monoisotopic Mass: 388.05762929
• SMILES: n12c(nc(c2)c2c(F)cccc2)scc1C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1csc2n1cc(n2)c1ccccc1F
• InChI: InChI=1S/C16H13FN6OS2/c17-10-4-2-1-3-9(10)11-7-23-12(8-25-16(23)20-11)14(24)19-6-5-13-21-22-15(18)26-13/h1-4,7-8H,5-6H2,(H2,18,22)(H,19,24)
• InChIKey: LZUXQIMOOAOYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6270996
• LogD (pH = 7.4): 1.6283522
• Log P: 1.6283683
• Molar Refractivity: 110.4895 cm^3
• Polarizability: 36.866184 Å^3
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -4.75
• Polar Surface Area: 98.2 Å^2
• Rotatable Bonds: 5