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

C21H23F2N3OS — CID 71290783

IUPAC2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc(F)cc3F)ns2)cc1C
InChIInChI=1S/C21H23F2N3OS/c1-5-26(4)9-8-15-10-14(3)19(11-13(15)2)27-21-24-20(25-28-21)17-7-6-16(22)12-18(17)23/h6-7,10-12H,5,8-9H2,1-4H3
InChIKeyDQTDBSBVVOFQLQ-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.39
Rot. Bonds7

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

2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (PubChem CID 71290783) has the molecular formula C21H23F2N3OS and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
PubChem CID71290783
Molecular FormulaC21H23F2N3OS
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc(F)cc3F)ns2)cc1C
InChIInChI=1S/C21H23F2N3OS/c1-5-26(4)9-8-15-10-14(3)19(11-13(15)2)27-21-24-20(25-28-21)17-7-6-16(22)12-18(17)23/h6-7,10-12H,5,8-9H2,1-4H3
InChIKeyDQTDBSBVVOFQLQ-UHFFFAOYSA-N
XLogP5.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (CID 71290783) is 2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is CCN(C)CCc1cc(C)c(Oc2nc(-c3ccc(F)cc3F)ns2)cc1C.
What is the InChIKey of 2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The InChIKey is DQTDBSBVVOFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS/c1-5-26(4)9-8-15-10-14(3)19(11-13(15)2)27-21-24-20(25-28-21)17-7-6-16(22)12-18(17)23/h6-7,10-12H,5,8-9H2,1-4H3.
What are the key properties of 2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine has a molecular weight of 403.50 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,4-difluorophenyl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 71290783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).