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

• ChemBase ID: 115555
• Molecular Formular: C9H15N5OS2
• Molecular Mass: 273.3783
• Monoisotopic Mass: 273.07180213
• SMILES: c1(sc(nn1)SCC(=O)NC)N1CCNCC1
• Canonical SMILES: CNC(=O)CSc1nnc(s1)N1CCNCC1
• InChI: InChI=1S/C9H15N5OS2/c1-10-7(15)6-16-9-13-12-8(17-9)14-4-2-11-3-5-14/h11H,2-6H2,1H3,(H,10,15)
• InChIKey: JNSFIWHDXBZXPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661130
• PubChem SID: 162100103
• PubChem CID: 33677718

CALCULATED PROPERTIES

• Acid pKa: 14.693706
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9756956
• LogD (pH = 7.4): -1.3410633
• Log P: -0.09949259
• Molar Refractivity: 71.2298 cm^3
• Polarizability: 26.446356 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.27

Product Information

• Purity: 95+%
• Salt Data: CF3COOH