N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 716344
• Molecular Formular: C16H27N5O2S2
• Molecular Mass: 385.54788
• Monoisotopic Mass: 385.16061713
• SMILES: s1c(nnc1C)SCCNC(=O)CC1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCSc1nnc(s1)C)C
• InChI: InChI=1S/C16H27N5O2S2/c1-11(2)4-7-21-8-5-18-15(23)13(21)10-14(22)17-6-9-24-16-20-19-12(3)25-16/h11,13H,4-10H2,1-3H3,(H,17,22)(H,18,23)
• InChIKey: NESMGSDTIXKVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: 2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7451315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3311598
• LogD (pH = 7.4): 0.28896502
• Log P: 0.6205786
• Molar Refractivity: 102.7893 cm^3
• Polarizability: 39.29966 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -2.67
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8