N-(dimethyl-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: 225997
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(c(s1)C)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1sc(c(n1)C)C
• InChI: InChI=1S/C19H20N4O3S/c1-11-12(2)27-19(20-11)21-16(24)10-23-14-7-4-3-6-13(14)17(25)22-9-5-8-15(22)18(23)26/h3-4,6-7,15H,5,8-10H2,1-2H3,(H,20,21,24)/t15-/m0/s1
• InChIKey: XTWPIHCYMLYUCZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-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-(dimethyl-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: 164281907
• PubChem CID: 71691988

CALCULATED PROPERTIES

• Acid pKa: 10.671132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7246506
• LogD (pH = 7.4): 1.7244349
• Log P: 1.7246565
• Molar Refractivity: 102.3273 cm^3
• Polarizability: 37.97181 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