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

C20H20F2N2O2S — CID 78321373

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOc1ccccc1[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C20H20F2N2O2S/c1-25-17-5-3-2-4-14(17)18-8-12-10-27-19(23)24-20(12,11-26-18)15-7-6-13(21)9-16(15)22/h2-7,9,12,18H,8,10-11H2,1H3,(H2,23,24)/t12-,18+,20-/m0/s1
InChIKeyHGPSDSIQICAGTA-UOXRKKOCSA-N
MW390.46 g/mol
LogP4.01
Rot. Bonds3

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

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 78321373) has the molecular formula C20H20F2N2O2S and a molecular weight of 390.46 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID78321373
Molecular FormulaC20H20F2N2O2S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCOc1ccccc1[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIInChI=1S/C20H20F2N2O2S/c1-25-17-5-3-2-4-14(17)18-8-12-10-27-19(23)24-20(12,11-26-18)15-7-6-13(21)9-16(15)22/h2-7,9,12,18H,8,10-11H2,1H3,(H2,23,24)/t12-,18+,20-/m0/s1
InChIKeyHGPSDSIQICAGTA-UOXRKKOCSA-N
XLogP4.01
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 78321373) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is COc1ccccc1[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is HGPSDSIQICAGTA-UOXRKKOCSA-N. The full InChI is InChI=1S/C20H20F2N2O2S/c1-25-17-5-3-2-4-14(17)18-8-12-10-27-19(23)24-20(12,11-26-18)15-7-6-13(21)9-16(15)22/h2-7,9,12,18H,8,10-11H2,1H3,(H2,23,24)/t12-,18+,20-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 390.46 g/mol, XLogP of 4.01, 3 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-(2-methoxyphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 78321373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).