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

• ChemBase ID: 466653
• Molecular Formular: C14H15ClN4O3S2
• Molecular Mass: 386.8769
• Monoisotopic Mass: 386.02741004
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2sc(nn2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1nnc(s1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H15ClN4O3S2/c15-11-3-1-10(2-4-11)9-12-17-18-13(23-12)16-14(20)19-5-7-24(21,22)8-6-19/h1-4H,5-9H2,(H,16,18,20)
• InChIKey: VFPFDSLYURCYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.280621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0058575
• LogD (pH = 7.4): 1.0053221
• Log P: 1.0058649
• Molar Refractivity: 93.7648 cm^3
• Polarizability: 35.65828 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -3.05
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3