5-(1-benzoylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 57887
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: s1c(nnc1N)C1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: Nc1nnc(s1)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C14H16N4OS/c15-14-17-16-12(20-14)10-6-8-18(9-7-10)13(19)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,15,17)
• InChIKey: VLWDJJICSZIPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzoylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(1-benzoylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1-Benzoylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD13248731
• PubChem SID: 162062650
• PubChem CID: 45032344

CALCULATED PROPERTIES

• Acid pKa: 14.169564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2943707
• LogD (pH = 7.4): 1.2943752
• Log P: 1.2943753
• Molar Refractivity: 80.6716 cm^3
• Polarizability: 29.311432 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false