3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C21H19F3N4O5S — CID 4087582

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

3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 4087582) has the molecular formula C21H19F3N4O5S and a molecular weight of 496.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
• PubChem CID: 4087582
• Molecular Formula: C21H19F3N4O5S
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.10
• IUPAC Name: 3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)cc1OC
• InChI: InChI=1S/C21H19F3N4O5S/c1-31-15-8-7-12(9-16(15)32-2)19(30)25-10-18-27-28-20(33-18)34-11-17(29)26-14-6-4-3-5-13(14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: GXWWRECLKNCKQO-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 4087582) is 3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

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

The canonical SMILES for 3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)cc1OC.

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

The InChIKey is GXWWRECLKNCKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5S/c1-31-15-8-7-12(9-16(15)32-2)19(30)25-10-18-27-28-20(33-18)34-11-17(29)26-14-6-4-3-5-13(14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,25,30)(H,26,29).

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

3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 496.47 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 4087582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).