3-[(1,1-dioxo-1λ6-thiomorpholin-4-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase ID: 724533
• Molecular Formular: C14H16N4O3S2
• Molecular Mass: 352.43184
• Monoisotopic Mass: 352.06638239
• SMILES: S1(=O)(=O)CCN(CC1)Cc1cc(C(=O)Nc2snnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCS(=O)(=O)CC1)Nc1cnns1
• InChI: InChI=1S/C14H16N4O3S2/c19-14(16-13-9-15-17-22-13)12-3-1-2-11(8-12)10-18-4-6-23(20,21)7-5-18/h1-3,8-9H,4-7,10H2,(H,16,19)
• InChIKey: QJPHDJYIGJFARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]-N-(1,2,3-thiadiazol-5-yl)benzamide
• Synonyms: 3-[(1,1-dioxidothiomorpholin-4-yl)methyl]-N-1,2,3-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.978475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4211957
• LogD (pH = 7.4): 0.4216016
• Log P: 0.42161778
• Molar Refractivity: 89.1939 cm^3
• Polarizability: 34.150116 Å^3
• Polar Surface Area: 92.26 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: -0.52
• LOG S: -2.64
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4