N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 769973
• Molecular Formular: C16H19N3O3S2
• Molecular Mass: 365.47036
• Monoisotopic Mass: 365.08678348
• SMILES: S1(=O)(=O)CCC(C(=O)Nc2sc(nn2)Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C16H19N3O3S2/c1-11-4-2-3-5-13(11)10-14-18-19-16(23-14)17-15(20)12-6-8-24(21,22)9-7-12/h2-5,12H,6-10H2,1H3,(H,17,19,20)
• InChIKey: JARBGIPJMNSAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4409354
• LogD (pH = 7.4): 1.4405271
• Log P: 1.4409412
• Molar Refractivity: 96.0345 cm^3
• Polarizability: 36.141228 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -3.43
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 4