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

• ChemBase ID: 115554
• Molecular Formular: C14H17N5OS2
• Molecular Mass: 335.44768
• Monoisotopic Mass: 335.08745219
• SMILES: c1(sc(nn1)SCC(=O)Nc1ccccc1)N1CCNCC1
• Canonical SMILES: O=C(Nc1ccccc1)CSc1nnc(s1)N1CCNCC1
• InChI: InChI=1S/C14H17N5OS2/c20-12(16-11-4-2-1-3-5-11)10-21-14-18-17-13(22-14)19-8-6-15-7-9-19/h1-5,15H,6-10H2,(H,16,20)
• InChIKey: FTZGKXRDBSABSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661132
• PubChem SID: 162101338
• PubChem CID: 33677713

CALCULATED PROPERTIES

• Acid pKa: 13.645397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.95812577
• LogD (pH = 7.4): 0.67650723
• Log P: 1.9180759
• Molar Refractivity: 92.7882 cm^3
• Polarizability: 34.126465 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.924

Product Information

• Purity: 95+%
• Salt Data: CF3COOH