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

• ChemBase ID: 273354
• Molecular Formular: C18H24N4OS2
• Molecular Mass: 376.53936
• Monoisotopic Mass: 376.13915341
• SMILES: s1c(nnc1SCC(=O)NCC1CCCCC1)NCc1ccccc1
• Canonical SMILES: O=C(CSc1nnc(s1)NCc1ccccc1)NCC1CCCCC1
• InChI: InChI=1S/C18H24N4OS2/c23-16(19-11-14-7-3-1-4-8-14)13-24-18-22-21-17(25-18)20-12-15-9-5-2-6-10-15/h2,5-6,9-10,14H,1,3-4,7-8,11-13H2,(H,19,23)(H,20,21)
• InChIKey: XBAZPYFIYYCZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04788042
• PubChem SID: 164329264
• PubChem CID: 2608149

CALCULATED PROPERTIES

• Acid pKa: 12.997956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6399252
• LogD (pH = 7.4): 3.6399255
• Log P: 3.6399264
• Molar Refractivity: 106.5972 cm^3
• Polarizability: 39.950638 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.868

Product Information

• Purity: 95%