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

C25H30F3N3OS — CID 71290813

IUPAC2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C(F)(F)F)c(Oc2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C
InChIInChI=1S/C25H30F3N3OS/c1-7-31(6)13-12-18-15-20(25(26,27)28)21(14-16(18)2)32-23-29-22(30-33-23)17-8-10-19(11-9-17)24(3,4)5/h8-11,14-15H,7,12-13H2,1-6H3
InChIKeyFCDWONMDDGENRN-UHFFFAOYSA-N
MW477.60 g/mol
LogP7.12
Rot. Bonds7

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

2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine (PubChem CID 71290813) has the molecular formula C25H30F3N3OS and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine
PubChem CID71290813
Molecular FormulaC25H30F3N3OS
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C(F)(F)F)c(Oc2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C
InChIInChI=1S/C25H30F3N3OS/c1-7-31(6)13-12-18-15-20(25(26,27)28)21(14-16(18)2)32-23-29-22(30-33-23)17-8-10-19(11-9-17)24(3,4)5/h8-11,14-15H,7,12-13H2,1-6H3
InChIKeyFCDWONMDDGENRN-UHFFFAOYSA-N
XLogP7.12
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine (CID 71290813) is 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine is CCN(C)CCc1cc(C(F)(F)F)c(Oc2nc(-c3ccc(C(C)(C)C)cc3)ns2)cc1C.
What is the InChIKey of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine?
The InChIKey is FCDWONMDDGENRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3OS/c1-7-31(6)13-12-18-15-20(25(26,27)28)21(14-16(18)2)32-23-29-22(30-33-23)17-8-10-19(11-9-17)24(3,4)5/h8-11,14-15H,7,12-13H2,1-6H3.
What are the key properties of 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine?
2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine has a molecular weight of 477.60 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]oxy]-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 71290813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).