1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 786303
• Molecular Formular: C11H10N6O2S2
• Molecular Mass: 322.3661
• Monoisotopic Mass: 322.03066559
• SMILES: s1c(nnc1NC(=O)NCc1nnc(o1)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCc1nnc(o1)C
• InChI: InChI=1S/C11H10N6O2S2/c1-6-14-15-8(19-6)5-12-10(18)13-11-17-16-9(21-11)7-3-2-4-20-7/h2-4H,5H2,1H3,(H2,12,13,17,18)
• InChIKey: NGUOFZZKOCPOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.272178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26443803
• LogD (pH = 7.4): 0.26389164
• Log P: 0.26444513
• Molar Refractivity: 90.5963 cm^3
• Polarizability: 28.916414 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.26
• LOG S: -3.08
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 4