8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

C17H14F5N3O2S — CID 123284599

IUPAC8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3ccc(F)cc3F)COC(c3nc(C(F)(F)F)co3)CC2CS1
InChIInChI=1S/C17H14F5N3O2S/c18-9-1-2-10(11(19)4-9)16-7-27-12(3-8(16)6-28-15(23)25-16)14-24-13(5-26-14)17(20,21)22/h1-2,4-5,8,12H,3,6-7H2,(H2,23,25)
InChIKeyUBFYFJQJWNNVJD-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.01
Rot. Bonds2

About 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine

8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 123284599) has the molecular formula C17H14F5N3O2S and a molecular weight of 419.38 g/mol. Its IUPAC name is 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID123284599
Molecular FormulaC17H14F5N3O2S
Molecular Weight419.38 g/mol
Exact Mass419.07
IUPAC Name8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=NC2(c3ccc(F)cc3F)COC(c3nc(C(F)(F)F)co3)CC2CS1
InChIInChI=1S/C17H14F5N3O2S/c18-9-1-2-10(11(19)4-9)16-7-27-12(3-8(16)6-28-15(23)25-16)14-24-13(5-26-14)17(20,21)22/h1-2,4-5,8,12H,3,6-7H2,(H2,23,25)
InChIKeyUBFYFJQJWNNVJD-UHFFFAOYSA-N
XLogP4.01
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 123284599) is 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=NC2(c3ccc(F)cc3F)COC(c3nc(C(F)(F)F)co3)CC2CS1.
What is the InChIKey of 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is UBFYFJQJWNNVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N3O2S/c18-9-1-2-10(11(19)4-9)16-7-27-12(3-8(16)6-28-15(23)25-16)14-24-13(5-26-14)17(20,21)22/h1-2,4-5,8,12H,3,6-7H2,(H2,23,25).
What are the key properties of 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 419.38 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-(2,4-difluorophenyl)-6-[4-(trifluoromethyl)-1,3-oxazol-2-yl]-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 123284599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).