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

• ChemBase ID: 549537
• Molecular Formular: C17H19N7O2S
• Molecular Mass: 385.44346
• Monoisotopic Mass: 385.13209388
• SMILES: s1c(NC(=O)N2CCN(Cc3nc(on3)C)CC2)nnc1c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C17H19N7O2S/c1-12-18-14(22-26-12)11-23-7-9-24(10-8-23)17(25)19-16-21-20-15(27-16)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,21,25)
• InChIKey: NKDCGEQMGYREKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.272466
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8064163
• LogD (pH = 7.4): 1.8233685
• Log P: 1.8241583
• Molar Refractivity: 114.5274 cm^3
• Polarizability: 38.250927 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: 1.63
• LOG S: -3.4
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4