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

C16H15F2N3O2S — CID 72547065

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1
InChIInChI=1S/C16H15F2N3O2S/c17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16/h1-4,6,9,13H,5,7-8H2,(H2,19,21)/t9-,13+,16-/m0/s1
InChIKeyITDPHYUDGLCWQU-VAHXTSCQSA-N
MW351.38 g/mol
LogP2.99
Rot. Bonds2

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

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 72547065) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID72547065
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1
InChIInChI=1S/C16H15F2N3O2S/c17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16/h1-4,6,9,13H,5,7-8H2,(H2,19,21)/t9-,13+,16-/m0/s1
InChIKeyITDPHYUDGLCWQU-VAHXTSCQSA-N
XLogP2.99
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 72547065) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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 (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is ITDPHYUDGLCWQU-VAHXTSCQSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c17-10-1-2-11(12(18)6-10)16-8-23-13(14-20-3-4-22-14)5-9(16)7-24-15(19)21-16/h1-4,6,9,13H,5,7-8H2,(H2,19,21)/t9-,13+,16-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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 351.38 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(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 72547065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).