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

• ChemBase ID: 226259
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1sc(nn1)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1nnc(s1)C
• InChI: InChI=1S/C17H17N5O3S/c1-10-19-20-17(26-10)18-14(23)9-22-12-6-3-2-5-11(12)15(24)21-8-4-7-13(21)16(22)25/h2-3,5-6,13H,4,7-9H2,1H3,(H,18,20,23)/t13-/m0/s1
• InChIKey: WUKYJSBJDBJRMG-ZDUSSCGKSA-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-methyl-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-methyl-1,3,4-thiadiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164282169
• PubChem CID: 71692217

CALCULATED PROPERTIES

• Acid pKa: 10.290711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18673511
• LogD (pH = 7.4): 0.18621245
• Log P: 0.18674348
• Molar Refractivity: 97.243 cm^3
• Polarizability: 35.40861 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds