5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine

C21H15F3N4O2S — CID 143729323

IUPAC5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2nnc(-c3ccccc3OCc3ccccn3)s2)cc1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)30-16-10-8-14(9-11-16)26-20-28-27-19(31-20)17-6-1-2-7-18(17)29-13-15-5-3-4-12-25-15/h1-12H,13H2,(H,26,28)
InChIKeyLKHJFVIRUUYUGF-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.82
Rot. Bonds7

About 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine

5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 143729323) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID143729323
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)Oc1ccc(Nc2nnc(-c3ccccc3OCc3ccccn3)s2)cc1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)30-16-10-8-14(9-11-16)26-20-28-27-19(31-20)17-6-1-2-7-18(17)29-13-15-5-3-4-12-25-15/h1-12H,13H2,(H,26,28)
InChIKeyLKHJFVIRUUYUGF-UHFFFAOYSA-N
XLogP5.82
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine (CID 143729323) is 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)Oc1ccc(Nc2nnc(-c3ccccc3OCc3ccccn3)s2)cc1.
What is the InChIKey of 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LKHJFVIRUUYUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)30-16-10-8-14(9-11-16)26-20-28-27-19(31-20)17-6-1-2-7-18(17)29-13-15-5-3-4-12-25-15/h1-12H,13H2,(H,26,28).
What are the key properties of 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine?
5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 444.44 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(pyridin-2-ylmethoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 143729323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).