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

C19H22F2N4O2S — CID 86343908

IUPAC(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCCOc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)nn1C
InChIInChI=1S/C19H22F2N4O2S/c1-3-26-17-8-15(24-25(17)2)16-6-11-9-28-18(22)23-19(11,10-27-16)13-5-4-12(20)7-14(13)21/h4-5,7-8,11,16H,3,6,9-10H2,1-2H3,(H2,22,23)/t11-,16+,19-/m0/s1
InChIKeyPMRJAYAEJLYNNV-MAAWUACBSA-N
MW408.47 g/mol
LogP3.13
Rot. Bonds4

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

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 86343908) has the molecular formula C19H22F2N4O2S and a molecular weight of 408.47 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-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-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID86343908
Molecular FormulaC19H22F2N4O2S
Molecular Weight408.47 g/mol
Exact Mass408.14
IUPAC Name(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCCOc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)nn1C
InChIInChI=1S/C19H22F2N4O2S/c1-3-26-17-8-15(24-25(17)2)16-6-11-9-28-18(22)23-19(11,10-27-16)13-5-4-12(20)7-14(13)21/h4-5,7-8,11,16H,3,6,9-10H2,1-2H3,(H2,22,23)/t11-,16+,19-/m0/s1
InChIKeyPMRJAYAEJLYNNV-MAAWUACBSA-N
XLogP3.13
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-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-(5-ethoxy-1-methylpyrazol-3-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-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 86343908) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-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-(5-ethoxy-1-methylpyrazol-3-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-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is CCOc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)nn1C.
What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is PMRJAYAEJLYNNV-MAAWUACBSA-N. The full InChI is InChI=1S/C19H22F2N4O2S/c1-3-26-17-8-15(24-25(17)2)16-6-11-9-28-18(22)23-19(11,10-27-16)13-5-4-12(20)7-14(13)21/h4-5,7-8,11,16H,3,6,9-10H2,1-2H3,(H2,22,23)/t11-,16+,19-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 408.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-ethoxy-1-methylpyrazol-3-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 86343908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).