2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate

C15H16F3N3O5S — CID 56528909

About 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 56528909) has the molecular formula C15H16F3N3O5S and a molecular weight of 407.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate
• PubChem CID: 56528909
• Molecular Formula: C15H16F3N3O5S
• Molecular Weight: 407.37 g/mol
• Exact Mass: 407.08
• IUPAC Name: 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate
• SMILES: COc1ccc(-c2nnc(SCCNC(=O)OCC(F)(F)F)o2)cc1OC
• InChI: InChI=1S/C15H16F3N3O5S/c1-23-10-4-3-9(7-11(10)24-2)12-20-21-14(26-12)27-6-5-19-13(22)25-8-15(16,17)18/h3-4,7H,5-6,8H2,1-2H3,(H,19,22)
• InChIKey: BGTBQQYIEKTZDF-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.37
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate?

The IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate (CID 56528909) is 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate.

What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate?

The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate is COc1ccc(-c2nnc(SCCNC(=O)OCC(F)(F)F)o2)cc1OC.

What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate?

The InChIKey is BGTBQQYIEKTZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O5S/c1-23-10-4-3-9(7-11(10)24-2)12-20-21-14(26-12)27-6-5-19-13(22)25-8-15(16,17)18/h3-4,7H,5-6,8H2,1-2H3,(H,19,22).

What are the key properties of 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate?

2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 407.37 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56528909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).