2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[3-(propylsulfanyl)-1,2,4-thiadiazol-5-yl]acetamide

• ChemBase ID: 197577
• Molecular Formular: C18H23N5O2S2
• Molecular Mass: 405.53752
• Monoisotopic Mass: 405.129317
• SMILES: n12c([C@@H]3CN(CC(=O)Nc4nc(ns4)SCCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCSc1nsc(n1)NC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H23N5O2S2/c1-2-6-26-18-20-17(27-21-18)19-15(24)11-22-8-12-7-13(10-22)14-4-3-5-16(25)23(14)9-12/h3-5,12-13H,2,6-11H2,1H3,(H,19,20,21,24)
• InChIKey: YXBAUFHPLOOFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[3-(propylsulfanyl)-1,2,4-thiadiazol-5-yl]acetamide
• IUPAC Traditional name: 2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-N-[3-(propylsulfanyl)-1,2,4-thiadiazol-5-yl]acetamide

Database IDs

• PubChem SID: 164253487
• PubChem CID: 1751336

CALCULATED PROPERTIES

• Acid pKa: 10.2028885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5431995
• LogD (pH = 7.4): 2.1254401
• Log P: 2.142084
• Molar Refractivity: 113.1066 cm^3
• Polarizability: 41.120575 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds