2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C25H20F3N3O2S2 — CID 2432771

About 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2432771) has the molecular formula C25H20F3N3O2S2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 2432771
• Molecular Formula: C25H20F3N3O2S2
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.09
• IUPAC Name: 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H20F3N3O2S2/c26-25(27,28)16-8-4-9-17(12-16)29-20(32)14-34-24-30-22-21(18-10-5-11-19(18)35-22)23(33)31(24)13-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,13-14H2,(H,29,32)
• InChIKey: QLLSYAKNKNTXSW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2432771) is 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is QLLSYAKNKNTXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2S2/c26-25(27,28)16-8-4-9-17(12-16)29-20(32)14-34-24-30-22-21(18-10-5-11-19(18)35-22)23(33)31(24)13-15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11,13-14H2,(H,29,32).

What are the key properties of 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 515.58 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11-benzyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2432771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).