N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 713703
• Molecular Formular: C17H20N4O2S2
• Molecular Mass: 376.4963
• Monoisotopic Mass: 376.1027679
• SMILES: s1c(nnc1C)SCCCNC(=O)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H20N4O2S2/c1-12-19-20-17(25-12)24-11-3-9-18-16(23)13-5-7-14(8-6-13)21-10-2-4-15(21)22/h5-8H,2-4,9-11H2,1H3,(H,18,23)
• InChIKey: LXXKTTFVDYKGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8637085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3448194
• LogD (pH = 7.4): 1.3448222
• Log P: 1.3448222
• Molar Refractivity: 101.915 cm^3
• Polarizability: 37.918224 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.69
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7