2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 225895
• Molecular Formular: C20H23N5O3S
• Molecular Mass: 413.49332
• Monoisotopic Mass: 413.15216062
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1sc(nn1)CC(C)C
• Canonical SMILES: CC(Cc1nnc(s1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H23N5O3S/c1-12(2)10-17-22-23-20(29-17)21-16(26)11-25-14-7-4-3-6-13(14)18(27)24-9-5-8-15(24)19(25)28/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H,21,23,26)/t15-/m0/s1
• InChIKey: FYLCQTPLHAPSRB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

Database IDs

• PubChem SID: 164281805
• PubChem CID: 71691906

CALCULATED PROPERTIES

• Acid pKa: 10.282738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6188589
• LogD (pH = 7.4): 1.6183262
• Log P: 1.618867
• Molar Refractivity: 111.0195 cm^3
• Polarizability: 40.889362 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds