N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide

C22H23F3N4OS — CID 67079987

About N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 67079987) has the molecular formula C22H23F3N4OS and a molecular weight of 448.51 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 67079987
• Molecular Formula: C22H23F3N4OS
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.15
• IUPAC Name: N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3cccc(C(F)(F)F)c3)ns2)cc1C
• InChI: InChI=1S/C22H23F3N4OS/c1-5-29(4)13-26-18-9-15(3)19(10-14(18)2)30-21-27-20(28-31-21)12-16-7-6-8-17(11-16)22(23,24)25/h6-11,13H,5,12H2,1-4H3/b26-13+
• InChIKey: PRJKOQRRYMMFKU-LGJNPRDNSA-N
• XLogP: 6.17
• TPSA: 50.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 67079987) is N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide.

What is the SMILES notation for N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

The canonical SMILES for N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(Cc3cccc(C(F)(F)F)c3)ns2)cc1C.

What is the InChIKey of N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

The InChIKey is PRJKOQRRYMMFKU-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H23F3N4OS/c1-5-29(4)13-26-18-9-15(3)19(10-14(18)2)30-21-27-20(28-31-21)12-16-7-6-8-17(11-16)22(23,24)25/h6-11,13H,5,12H2,1-4H3/b26-13+.

What are the key properties of N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 448.51 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2,5-dimethyl-4-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 67079987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).