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

• ChemBase ID: 226078
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nccs1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1nccs1
• InChI: InChI=1S/C17H16N4O3S/c22-14(19-17-18-7-9-25-17)10-21-12-5-2-1-4-11(12)15(23)20-8-3-6-13(20)16(21)24/h1-2,4-5,7,9,13H,3,6,8,10H2,(H,18,19,22)/t13-/m0/s1
• InChIKey: TVNLGHXZZKACID-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-(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-(1,3-thiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164281988
• PubChem CID: 71692057

CALCULATED PROPERTIES

• Acid pKa: 10.587074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9474209
• LogD (pH = 7.4): 0.9471567
• Log P: 0.9474254
• Molar Refractivity: 92.6795 cm^3
• Polarizability: 34.4718 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