N-(5-methyl-1,2-oxazol-3-yl)-2-{[5-(piperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide

• ChemBase ID: 115558
• Molecular Formular: C12H16N6O2S2
• Molecular Mass: 340.42444
• Monoisotopic Mass: 340.07761578
• SMILES: c1(sc(nn1)SCC(=O)Nc1noc(c1)C)N1CCNCC1
• Canonical SMILES: O=C(Nc1noc(c1)C)CSc1nnc(s1)N1CCNCC1
• InChI: InChI=1S/C12H16N6O2S2/c1-8-6-9(17-20-8)14-10(19)7-21-12-16-15-11(22-12)18-4-2-13-3-5-18/h6,13H,2-5,7H2,1H3,(H,14,17,19)
• InChIKey: OOIVRYOKDOGVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-2-{[5-(piperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)-2-{[5-(piperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide
• Synonyms: N-(5-methylisoxazol-3-yl)-2-[(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)thio]acetamide trifluoroacetate

Database IDs

• MDL Number: MFCD16661122
• PubChem SID: 162100105
• PubChem CID: 33677732

CALCULATED PROPERTIES

• Acid pKa: 11.113059
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7995342
• LogD (pH = 7.4): -0.16495863
• Log P: 1.0766401
• Molar Refractivity: 89.6934 cm^3
• Polarizability: 32.005154 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.121

Product Information

• Purity: 95+%
• Salt Data: CF3COOH