5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

C19H13F3N4OS2 — CID 102033311

IUPAC5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccsc3SCc3ccncc3)o2)c1
InChIInChI=1S/C19H13F3N4OS2/c20-19(21,22)13-2-1-3-14(10-13)24-18-26-25-16(27-18)15-6-9-28-17(15)29-11-12-4-7-23-8-5-12/h1-10H,11H2,(H,24,26)
InChIKeyGASFXEIOMTWLCC-UHFFFAOYSA-N
MW434.47 g/mol
LogP6.25
Rot. Bonds6

About 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 102033311) has the molecular formula C19H13F3N4OS2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID102033311
Molecular FormulaC19H13F3N4OS2
Molecular Weight434.47 g/mol
Exact Mass434.05
IUPAC Name5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccsc3SCc3ccncc3)o2)c1
InChIInChI=1S/C19H13F3N4OS2/c20-19(21,22)13-2-1-3-14(10-13)24-18-26-25-16(27-18)15-6-9-28-17(15)29-11-12-4-7-23-8-5-12/h1-10H,11H2,(H,24,26)
InChIKeyGASFXEIOMTWLCC-UHFFFAOYSA-N
XLogP6.25
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 102033311) is 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is FC(F)(F)c1cccc(Nc2nnc(-c3ccsc3SCc3ccncc3)o2)c1.
What is the InChIKey of 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is GASFXEIOMTWLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS2/c20-19(21,22)13-2-1-3-14(10-13)24-18-26-25-16(27-18)15-6-9-28-17(15)29-11-12-4-7-23-8-5-12/h1-10H,11H2,(H,24,26).
What are the key properties of 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 434.47 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(pyridin-4-ylmethylsulfanyl)thiophen-3-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 102033311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).