N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine

C21H24FN3OS — CID 71290789

IUPACN-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc(F)cc3)ns2)cc1C
InChIInChI=1S/C21H24FN3OS/c1-5-25(4)11-10-17-12-15(3)19(13-14(17)2)26-21-23-20(24-27-21)16-6-8-18(22)9-7-16/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyGYWVOEVGZVLWAB-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.25
Rot. Bonds7

About N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine

N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine (PubChem CID 71290789) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine.

Molecular Properties

Compound NameN-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine
PubChem CID71290789
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC NameN-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc(F)cc3)ns2)cc1C
InChIInChI=1S/C21H24FN3OS/c1-5-25(4)11-10-17-12-15(3)19(13-14(17)2)26-21-23-20(24-27-21)16-6-8-18(22)9-7-16/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyGYWVOEVGZVLWAB-UHFFFAOYSA-N
XLogP5.25
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine?
The IUPAC name of N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine (CID 71290789) is N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine.
What is the SMILES notation for N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine?
The canonical SMILES for N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine is CCN(C)CCc1cc(C)c(Oc2nc(-c3ccc(F)cc3)ns2)cc1C.
What is the InChIKey of N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine?
The InChIKey is GYWVOEVGZVLWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c1-5-25(4)11-10-17-12-15(3)19(13-14(17)2)26-21-23-20(24-27-21)16-6-8-18(22)9-7-16/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine?
N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine has a molecular weight of 385.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-methylethanamine is sourced from PubChem (CID 71290789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).