3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 682161
• Molecular Formular: C17H16N6O2S2
• Molecular Mass: 400.47794
• Monoisotopic Mass: 400.07761578
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Nc1sc(nn1)c1sccc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H16N6O2S2/c1-22-11-6-5-10(8-12(11)23(2)17(22)25)9-18-15(24)19-16-21-20-14(27-16)13-4-3-7-26-13/h3-8H,9H2,1-2H3,(H2,18,19,21,24)
• InChIKey: PWZKPVLFTAKIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 3-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.27896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3489296
• LogD (pH = 7.4): 2.3483915
• Log P: 2.3489366
• Molar Refractivity: 116.0716 cm^3
• Polarizability: 39.02269 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.49
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 4