N-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 742522
• Molecular Formular: C15H18N4O4S2
• Molecular Mass: 382.45782
• Monoisotopic Mass: 382.07694708
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2sc(nn2)COc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)OCc1nnc(s1)NC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H18N4O4S2/c1-11-2-4-12(5-3-11)23-10-13-17-18-14(24-13)16-15(20)19-6-8-25(21,22)9-7-19/h2-5H,6-10H2,1H3,(H,16,18,20)
• InChIKey: NLMKURFCSZBGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-{5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.187616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.59779686
• LogD (pH = 7.4): 0.597133
• Log P: 0.5978054
• Molar Refractivity: 95.2414 cm^3
• Polarizability: 36.279106 Å^3
• Polar Surface Area: 101.49 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: 0.62
• LOG S: -2.51
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 4