2-({6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,8-tetraen-5-yl}sulfanyl)acetamide

• ChemBase ID: 197789
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n1c(n(c(=O)c2c1nc1c(c2)COC(C1)(C)C)CC)SCC(=O)N
• Canonical SMILES: CCn1c(SCC(=O)N)nc2c(c1=O)cc1c(n2)CC(OC1)(C)C
• InChI: InChI=1S/C16H20N4O3S/c1-4-20-14(22)10-5-9-7-23-16(2,3)6-11(9)18-13(10)19-15(20)24-8-12(17)21/h5H,4,6-8H2,1-3H3,(H2,17,21)
• InChIKey: SYBAPHBREQROEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-5-yl}sulfanyl)acetamide
• IUPAC Traditional name: 2-({6-ethyl-13,13-dimethyl-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-5-yl}sulfanyl)acetamide

Database IDs

• PubChem SID: 164253699
• PubChem CID: 907596

CALCULATED PROPERTIES

• Acid pKa: 15.081776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1069765
• LogD (pH = 7.4): 1.1069775
• Log P: 1.1069775
• Molar Refractivity: 94.5214 cm^3
• Polarizability: 34.90891 Å^3
• Polar Surface Area: 97.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds