2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 866268
• Molecular Formular: C12H16N6O2S2
• Molecular Mass: 340.42444
• Monoisotopic Mass: 340.07761578
• SMILES: c1(nc(no1)C)C1N(C(=O)CSc2sc(nn2)N)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C12H16N6O2S2/c1-7-14-10(20-17-7)8-4-2-3-5-18(8)9(19)6-21-12-16-15-11(13)22-12/h8H,2-6H2,1H3,(H2,13,15)
• InChIKey: NMVPTFPQIGHCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• Synonyms: 5-({2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45041
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8086452
• LogD (pH = 7.4): 0.80864686
• Log P: 0.8086469
• Molar Refractivity: 86.7103 cm^3
• Polarizability: 31.490162 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.46
• LOG S: -2.6
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 4