N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase ID: 566510
• Molecular Formular: C16H18N4O2S2
• Molecular Mass: 362.46972
• Monoisotopic Mass: 362.08711784
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H18N4O2S2/c1-10-19-20-16(24-10)23-8-4-7-17-14(21)9-13-11-5-2-3-6-12(11)15(22)18-13/h2-3,5-6,13H,4,7-9H2,1H3,(H,17,21)(H,18,22)
• InChIKey: NQAUTMKVIBNSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.140069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9587641
• LogD (pH = 7.4): 0.9587665
• Log P: 0.95876664
• Molar Refractivity: 96.7685 cm^3
• Polarizability: 36.095325 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.5
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7