3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C24H25F3N4O5S2 — CID 5069633

About 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 5069633) has the molecular formula C24H25F3N4O5S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 5069633
• Molecular Formula: C24H25F3N4O5S2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.12
• IUPAC Name: 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCOc1cc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)cc(OCC)c1OCC
• InChI: InChI=1S/C24H25F3N4O5S2/c1-4-34-17-11-14(12-18(35-5-2)20(17)36-6-3)21(33)29-22-30-31-23(38-22)37-13-19(32)28-16-10-8-7-9-15(16)24(25,26)27/h7-12H,4-6,13H2,1-3H3,(H,28,32)(H,29,30,33)
• InChIKey: RXYHPCAFSYHVPX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 5069633) is 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCOc1cc(C(=O)Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)cc(OCC)c1OCC.

What is the InChIKey of 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is RXYHPCAFSYHVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5S2/c1-4-34-17-11-14(12-18(35-5-2)20(17)36-6-3)21(33)29-22-30-31-23(38-22)37-13-19(32)28-16-10-8-7-9-15(16)24(25,26)27/h7-12H,4-6,13H2,1-3H3,(H,28,32)(H,29,30,33).

What are the key properties of 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 570.62 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triethoxy-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 5069633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).