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

• ChemBase ID: 226133
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(cs1)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1scc(n1)C
• InChI: InChI=1S/C18H18N4O3S/c1-11-10-26-18(19-11)20-15(23)9-22-13-6-3-2-5-12(13)16(24)21-8-4-7-14(21)17(22)25/h2-3,5-6,10,14H,4,7-9H2,1H3,(H,19,20,23)/t14-/m0/s1
• InChIKey: QDVWNTZXFARNLV-AWEZNQCLSA-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-(4-methyl-1,3-thiazol-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-(4-methyl-1,3-thiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164282043
• PubChem CID: 71692106

CALCULATED PROPERTIES

• Acid pKa: 10.588254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0787913
• LogD (pH = 7.4): 1.0785276
• Log P: 1.0787957
• Molar Refractivity: 97.271 cm^3
• Polarizability: 36.219444 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds