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

• ChemBase ID: 225973
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(cs1)C(C)(C)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C21H24N4O3S/c1-21(2,3)16-12-29-20(22-16)23-17(26)11-25-14-8-5-4-7-13(14)18(27)24-10-6-9-15(24)19(25)28/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,22,23,26)/t15-/m0/s1
• InChIKey: IGGBGSLMFVVKAF-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281883
• PubChem CID: 71691968

CALCULATED PROPERTIES

• Acid pKa: 10.584429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.878328
• LogD (pH = 7.4): 2.8780618
• Log P: 2.8783321
• Molar Refractivity: 110.9734 cm^3
• Polarizability: 41.71039 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds