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

• ChemBase ID: 115557
• Molecular Formular: C11H19N5OS2
• Molecular Mass: 301.43146
• Monoisotopic Mass: 301.10310225
• SMILES: c1(sc(nn1)SCC(=O)NC(C)C)N1CCNCC1
• Canonical SMILES: CC(NC(=O)CSc1nnc(s1)N1CCNCC1)C
• InChI: InChI=1S/C11H19N5OS2/c1-8(2)13-9(17)7-18-11-15-14-10(19-11)16-5-3-12-4-6-16/h8,12H,3-7H2,1-2H3,(H,13,17)
• InChIKey: BIIXELTZEZUNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661129
• PubChem SID: 162100122
• PubChem CID: 33677727

CALCULATED PROPERTIES

• Acid pKa: 14.672863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2023125
• LogD (pH = 7.4): -0.5676802
• Log P: 0.6738904
• Molar Refractivity: 80.3972 cm^3
• Polarizability: 30.101578 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.073

Product Information

• Purity: 95+%
• Salt Data: CF3COOH