2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2-propoxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 657603
• Molecular Formular: C14H24N4O2S2
• Molecular Mass: 344.49596
• Monoisotopic Mass: 344.13406803
• SMILES: s1c(nnc1C)SCC(=O)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C14H24N4O2S2/c1-3-9-20-10-8-17-4-6-18(7-5-17)13(19)11-21-14-16-15-12(2)22-14/h3-11H2,1-2H3
• InChIKey: MJZJZUHKJHLGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2-propoxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(2-propoxyethyl)piperazin-1-yl]ethanone
• Synonyms: 1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-4-(2-propoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.733107
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33971903
• LogD (pH = 7.4): 0.6224623
• Log P: 0.6703571
• Molar Refractivity: 92.2761 cm^3
• Polarizability: 35.094727 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -2.86
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8