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

C19H20FN3O2S — CID 71268882

IUPAC(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ccccn3)C[C@H]2CS1
InChIInChI=1S/C19H20FN3O2S/c20-16-6-2-1-5-15(16)19-12-25-14(9-13(19)11-26-18(21)23-19)10-24-17-7-3-4-8-22-17/h1-8,13-14H,9-12H2,(H2,21,23)/t13-,14+,19-/m0/s1
InChIKeyGWHRFBLVWFXSNN-KSMMKXTCSA-N
MW373.45 g/mol
LogP2.96
Rot. Bonds4

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

(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 71268882) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID71268882
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Name(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ccccn3)C[C@H]2CS1
InChIInChI=1S/C19H20FN3O2S/c20-16-6-2-1-5-15(16)19-12-25-14(9-13(19)11-26-18(21)23-19)10-24-17-7-3-4-8-22-17/h1-8,13-14H,9-12H2,(H2,21,23)/t13-,14+,19-/m0/s1
InChIKeyGWHRFBLVWFXSNN-KSMMKXTCSA-N
XLogP2.96
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-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-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 71268882) is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-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-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ccccn3)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is GWHRFBLVWFXSNN-KSMMKXTCSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c20-16-6-2-1-5-15(16)19-12-25-14(9-13(19)11-26-18(21)23-19)10-24-17-7-3-4-8-22-17/h1-8,13-14H,9-12H2,(H2,21,23)/t13-,14+,19-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 373.45 g/mol, XLogP of 2.96, 4 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-fluorophenyl)-6-(pyridin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71268882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).