4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

• ChemBase ID: 443353
• Molecular Formular: C12H14F3N7O2S
• Molecular Mass: 377.3454696
• Monoisotopic Mass: 377.08817838
• SMILES: c1(sc(NC(=O)N2CCN(Cc3nc(on3)C)CC2)nn1)C(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N7O2S/c1-7-16-8(20-24-7)6-21-2-4-22(5-3-21)11(23)17-10-19-18-9(25-10)12(13,14)15/h2-6H2,1H3,(H,17,19,23)
• InChIKey: CWWGRUPVEMKUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide
• Synonyms: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166988
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0287395
• LogD (pH = 7.4): 1.0445962
• Log P: 1.0455278
• Molar Refractivity: 84.8767 cm^3
• Polarizability: 29.59413 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.42
• LOG S: -2.31
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 3