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

C21H22F2N2O2S — CID 78321688

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCCOc1ccc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cc1
InChIInChI=1S/C21H22F2N2O2S/c1-2-26-16-6-3-13(4-7-16)19-9-14-11-28-20(24)25-21(14,12-27-19)17-8-5-15(22)10-18(17)23/h3-8,10,14,19H,2,9,11-12H2,1H3,(H2,24,25)/t14-,19+,21-/m0/s1
InChIKeyMIVNMCXHMIRTSB-ZKYUUJBMSA-N
MW404.48 g/mol
LogP4.40
Rot. Bonds4

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

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 78321688) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID78321688
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCCOc1ccc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cc1
InChIInChI=1S/C21H22F2N2O2S/c1-2-26-16-6-3-13(4-7-16)19-9-14-11-28-20(24)25-21(14,12-27-19)17-8-5-15(22)10-18(17)23/h3-8,10,14,19H,2,9,11-12H2,1H3,(H2,24,25)/t14-,19+,21-/m0/s1
InChIKeyMIVNMCXHMIRTSB-ZKYUUJBMSA-N
XLogP4.40
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 78321688) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is CCOc1ccc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cc1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is MIVNMCXHMIRTSB-ZKYUUJBMSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-2-26-16-6-3-13(4-7-16)19-9-14-11-28-20(24)25-21(14,12-27-19)17-8-5-15(22)10-18(17)23/h3-8,10,14,19H,2,9,11-12H2,1H3,(H2,24,25)/t14-,19+,21-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 404.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(4-ethoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 78321688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).