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

C22H24F3N3OS — CID 71290791

IUPAC2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc(C(F)(F)F)cc3)ns2)cc1C
InChIInChI=1S/C22H24F3N3OS/c1-5-28(4)11-10-17-12-15(3)19(13-14(17)2)29-21-26-20(27-30-21)16-6-8-18(9-7-16)22(23,24)25/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyOKBOFPXVLVFIDR-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.13
Rot. Bonds7

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

2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine (PubChem CID 71290791) has the molecular formula C22H24F3N3OS and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine
PubChem CID71290791
Molecular FormulaC22H24F3N3OS
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc(C(F)(F)F)cc3)ns2)cc1C
InChIInChI=1S/C22H24F3N3OS/c1-5-28(4)11-10-17-12-15(3)19(13-14(17)2)29-21-26-20(27-30-21)16-6-8-18(9-7-16)22(23,24)25/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyOKBOFPXVLVFIDR-UHFFFAOYSA-N
XLogP6.13
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine (CID 71290791) is 2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine is CCN(C)CCc1cc(C)c(Oc2nc(-c3ccc(C(F)(F)F)cc3)ns2)cc1C.
What is the InChIKey of 2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine?
The InChIKey is OKBOFPXVLVFIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3OS/c1-5-28(4)11-10-17-12-15(3)19(13-14(17)2)29-21-26-20(27-30-21)16-6-8-18(9-7-16)22(23,24)25/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of 2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine?
2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine has a molecular weight of 435.52 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 71290791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).