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

C20H19F3N2OS — CID 78321049

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1cc(F)cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)c1
InChIInChI=1S/C20H19F3N2OS/c1-11-4-12(6-15(22)5-11)18-7-13-9-27-19(24)25-20(13,10-26-18)16-3-2-14(21)8-17(16)23/h2-6,8,13,18H,7,9-10H2,1H3,(H2,24,25)/t13-,18+,20-/m0/s1
InChIKeyYJVGAKOUHBTUIV-VIZZQPHQSA-N
MW392.45 g/mol
LogP4.45
Rot. Bonds2

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

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 78321049) has the molecular formula C20H19F3N2OS and a molecular weight of 392.45 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID78321049
Molecular FormulaC20H19F3N2OS
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCc1cc(F)cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)c1
InChIInChI=1S/C20H19F3N2OS/c1-11-4-12(6-15(22)5-11)18-7-13-9-27-19(24)25-20(13,10-26-18)16-3-2-14(21)8-17(16)23/h2-6,8,13,18H,7,9-10H2,1H3,(H2,24,25)/t13-,18+,20-/m0/s1
InChIKeyYJVGAKOUHBTUIV-VIZZQPHQSA-N
XLogP4.45
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 91757962
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoropyrimidin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 72543979
(6R,8aS)-8a-(2,4-difluorophenyl)-6-(4,5-dimethyl-1,3-oxazol-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 91819735
5-[2-amino-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]-1-methylpyridin-2-one
CID 123147849
8a-(2,4-difluorophenyl)-6-(5-fluoro-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 90332363
(6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methylcyclopropyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 144649597
(4aR,6R,8aS)-6-cyclopropyl-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 75593344
6-cyclopropyl-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 123956051
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
8a-(2,4-difluorophenyl)-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 90332253
(4aS,8aR)-8a-(2,4-difluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 71277796
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(6-methyl-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(6-methyl-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;hydrochloride
CID 158333457

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 78321049) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-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-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is Cc1cc(F)cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)c1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is YJVGAKOUHBTUIV-VIZZQPHQSA-N. The full InChI is InChI=1S/C20H19F3N2OS/c1-11-4-12(6-15(22)5-11)18-7-13-9-27-19(24)25-20(13,10-26-18)16-3-2-14(21)8-17(16)23/h2-6,8,13,18H,7,9-10H2,1H3,(H2,24,25)/t13-,18+,20-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 392.45 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(3-fluoro-5-methylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 78321049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).