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

• ChemBase ID: 441369
• Molecular Formular: C13H15F3N4S2
• Molecular Mass: 348.4102096
• Monoisotopic Mass: 348.06902316
• SMILES: c1(sc(nn1)N1CCN(Cc2sc(cc2)C)CC1)C(F)(F)F
• Canonical SMILES: Cc1ccc(s1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N4S2/c1-9-2-3-10(21-9)8-19-4-6-20(7-5-19)12-18-17-11(22-12)13(14,15)16/h2-3H,4-8H2,1H3
• InChIKey: NAHGHUCHOGZRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4320889
• LogD (pH = 7.4): 3.785219
• Log P: 3.926314
• Molar Refractivity: 83.3509 cm^3
• Polarizability: 29.704922 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -2.85
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4