(4E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide

• ChemBase ID: 224567
• Molecular Formular: C25H31N3O5S
• Molecular Mass: 485.59574
• Monoisotopic Mass: 485.19844211
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C1CCCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CCCCC2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H31N3O5S/c1-14(9-11-17-21(30)20-18(13-33-24(20)31)15(2)22(17)32-3)10-12-19(29)26-25-28-27-23(34-25)16-7-5-4-6-8-16/h9,16,30H,4-8,10-13H2,1-3H3,(H,26,28,29)/b14-9+
• InChIKey: DUQJRTGDSUNFIF-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280477
• PubChem CID: 52905098

CALCULATED PROPERTIES

• Acid pKa: 9.676379
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.657733
• LogD (pH = 7.4): 5.6555037
• Log P: 5.6577625
• Molar Refractivity: 133.9581 cm^3
• Polarizability: 49.570995 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds