4-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide

• ChemBase ID: 225146
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(sc(nn1)C)NC(=O)C1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H19N3O3S/c1-11-18-19-15(23-11)17-14(20)16(7-9-22-10-8-16)12-3-5-13(21-2)6-4-12/h3-6H,7-10H2,1-2H3,(H,17,19,20)
• InChIKey: NMUYHLNGFCTKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281056
• PubChem CID: 56698869

CALCULATED PROPERTIES

• Acid pKa: 10.344905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7464623
• LogD (pH = 7.4): 1.7460016
• Log P: 1.7464699
• Molar Refractivity: 89.9761 cm^3
• Polarizability: 33.39234 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds