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

• ChemBase ID: 536704
• Molecular Formular: C12H12ClF3N4OS
• Molecular Mass: 352.7630896
• Monoisotopic Mass: 352.03724436
• SMILES: c1(sc(nn1)N1CCN(Cc2oc(cc2)Cl)CC1)C(F)(F)F
• Canonical SMILES: Clc1ccc(o1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C12H12ClF3N4OS/c13-9-2-1-8(21-9)7-19-3-5-20(6-4-19)11-18-17-10(22-11)12(14,15)16/h1-2H,3-7H2
• InChIKey: AUHCJHNZZMZIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3560662
• LogD (pH = 7.4): 2.738964
• Log P: 2.7468739
• Molar Refractivity: 78.6015 cm^3
• Polarizability: 28.292772 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -2.69
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4