5-[3-(piperidine-1-sulfonyl)phenyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 230124
• Molecular Formular: C13H15N3O3S2
• Molecular Mass: 325.4065
• Monoisotopic Mass: 325.05548336
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(c2oc(nn2)S)ccc1
• Canonical SMILES: Sc1nnc(o1)c1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H15N3O3S2/c17-21(18,16-7-2-1-3-8-16)11-6-4-5-10(9-11)12-14-15-13(20)19-12/h4-6,9H,1-3,7-8H2,(H,15,20)
• InChIKey: PAMDAAGNLDVUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(piperidine-1-sulfonyl)phenyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[3-(piperidine-1-sulfonyl)phenyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[3-(Piperidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD03970388
• PubChem SID: 164286034
• PubChem CID: 2333499

CALCULATED PROPERTIES

• Acid pKa: 6.726035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6365582
• LogD (pH = 7.4): 0.9739863
• Log P: 1.660662
• Molar Refractivity: 93.6616 cm^3
• Polarizability: 32.59506 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.02

Product Information

• Purity: 95%