2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine

C22H23F4N3OS — CID 71504787

IUPAC2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3c(F)c(F)c(C)c(F)c3F)ns2)cc1C
InChIInChI=1S/C22H23F4N3OS/c1-6-29(5)8-7-14-9-12(3)15(10-11(14)2)30-22-27-21(28-31-22)16-19(25)17(23)13(4)18(24)20(16)26/h9-10H,6-8H2,1-5H3
InChIKeyGUHWWXARILHMRK-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.97
Rot. Bonds7

About 2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine

2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine (PubChem CID 71504787) has the molecular formula C22H23F4N3OS and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine
PubChem CID71504787
Molecular FormulaC22H23F4N3OS
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Name2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3c(F)c(F)c(C)c(F)c3F)ns2)cc1C
InChIInChI=1S/C22H23F4N3OS/c1-6-29(5)8-7-14-9-12(3)15(10-11(14)2)30-22-27-21(28-31-22)16-19(25)17(23)13(4)18(24)20(16)26/h9-10H,6-8H2,1-5H3
InChIKeyGUHWWXARILHMRK-UHFFFAOYSA-N
XLogP5.97
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine (CID 71504787) is 2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine is CCN(C)CCc1cc(C)c(Oc2nc(-c3c(F)c(F)c(C)c(F)c3F)ns2)cc1C.
What is the InChIKey of 2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine?
The InChIKey is GUHWWXARILHMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3OS/c1-6-29(5)8-7-14-9-12(3)15(10-11(14)2)30-22-27-21(28-31-22)16-19(25)17(23)13(4)18(24)20(16)26/h9-10H,6-8H2,1-5H3.
What are the key properties of 2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine?
2-[2,5-dimethyl-4-[[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine has a molecular weight of 453.51 g/mol, XLogP of 5.97, 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-(2,3,5,6-tetrafluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 71504787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).