2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-N-propylacetamide

• ChemBase ID: 849069
• Molecular Formular: C15H24N4OS2
• Molecular Mass: 340.50726
• Monoisotopic Mass: 340.13915341
• SMILES: s1c(nnc1N)SCC(=O)N(CCC1=CCCCC1)CCC
• Canonical SMILES: CCCN(C(=O)CSc1nnc(s1)N)CCC1=CCCCC1
• InChI: InChI=1S/C15H24N4OS2/c1-2-9-19(10-8-12-6-4-3-5-7-12)13(20)11-21-15-18-17-14(16)22-15/h6H,2-5,7-11H2,1H3,(H2,16,17)
• InChIKey: JNMJKWILEJCZPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-N-propylacetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-N-propylacetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2-cyclohex-1-en-1-ylethyl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6777894
• LogD (pH = 7.4): 2.677791
• Log P: 2.677791
• Molar Refractivity: 96.1885 cm^3
• Polarizability: 35.655846 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.22
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 8