6,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 821690
• Molecular Formular: C13H20N4O2S3
• Molecular Mass: 360.5185
• Monoisotopic Mass: 360.0748389
• SMILES: N1C(=O)C(SCC1C(=O)NCCCSc1sc(nn1)C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H20N4O2S3/c1-8-16-17-12(22-8)20-6-4-5-14-10(18)9-7-21-13(2,3)11(19)15-9/h9H,4-7H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: GJWLSIDEQFWIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: 6,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-oxothiomorpholine-3-carboxamide
• Synonyms: 6,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.337206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45242772
• LogD (pH = 7.4): 0.4519914
• Log P: 0.4524358
• Molar Refractivity: 92.8407 cm^3
• Polarizability: 35.351868 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.79
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6