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

C22H23F2N3O3S — CID 71290632

IUPAC2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc4c(c3)OC(F)(F)O4)ns2)cc1C
InChIInChI=1S/C22H23F2N3O3S/c1-5-27(4)9-8-15-10-14(3)18(11-13(15)2)28-21-25-20(26-31-21)16-6-7-17-19(12-16)30-22(23,24)29-17/h6-7,10-12H,5,8-9H2,1-4H3
InChIKeyRQJMCXSPMYLOEP-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.43
Rot. Bonds7

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

2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (PubChem CID 71290632) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
PubChem CID71290632
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCc1cc(C)c(Oc2nc(-c3ccc4c(c3)OC(F)(F)O4)ns2)cc1C
InChIInChI=1S/C22H23F2N3O3S/c1-5-27(4)9-8-15-10-14(3)18(11-13(15)2)28-21-25-20(26-31-21)16-6-7-17-19(12-16)30-22(23,24)29-17/h6-7,10-12H,5,8-9H2,1-4H3
InChIKeyRQJMCXSPMYLOEP-UHFFFAOYSA-N
XLogP5.43
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine (CID 71290632) is 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is CCN(C)CCc1cc(C)c(Oc2nc(-c3ccc4c(c3)OC(F)(F)O4)ns2)cc1C.
What is the InChIKey of 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
The InChIKey is RQJMCXSPMYLOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-5-27(4)9-8-15-10-14(3)18(11-13(15)2)28-21-25-20(26-31-21)16-6-7-17-19(12-16)30-22(23,24)29-17/h6-7,10-12H,5,8-9H2,1-4H3.
What are the key properties of 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine?
2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine has a molecular weight of 447.51 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-thiadiazol-5-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 71290632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).