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

• ChemBase ID: 224996
• Molecular Formular: C24H29N3O5S
• Molecular Mass: 471.56916
• Monoisotopic Mass: 471.18279204
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1sc(nn1)C1CCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CCC2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H29N3O5S/c1-13(9-11-18(28)25-24-27-26-22(33-24)15-6-5-7-15)8-10-16-20(30-3)14(2)17-12-32-23(29)19(17)21(16)31-4/h8,15H,5-7,9-12H2,1-4H3,(H,25,27,28)/b13-8+
• InChIKey: RHHWWKAKJQIOSF-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280906
• PubChem CID: 52905553

CALCULATED PROPERTIES

• Acid pKa: 10.438803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2645135
• LogD (pH = 7.4): 4.264142
• Log P: 4.264519
• Molar Refractivity: 129.2384 cm^3
• Polarizability: 47.8078 Å^3
• Polar Surface Area: 99.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds