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

C16H21FN2O2S — CID 71268762

IUPAC(4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1
InChIInChI=1S/C16H21FN2O2S/c1-2-20-8-12-7-11-9-22-15(18)19-16(11,10-21-12)13-5-3-4-6-14(13)17/h3-6,11-12H,2,7-10H2,1H3,(H2,18,19)/t11-,12+,16-/m0/s1
InChIKeyXJAAJTNTRUKWLE-OZVIIMIRSA-N
MW324.42 g/mol
LogP2.52
Rot. Bonds4

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

(4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 71268762) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is (4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID71268762
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name(4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1
InChIInChI=1S/C16H21FN2O2S/c1-2-20-8-12-7-11-9-22-15(18)19-16(11,10-21-12)13-5-3-4-6-14(13)17/h3-6,11-12H,2,7-10H2,1H3,(H2,18,19)/t11-,12+,16-/m0/s1
InChIKeyXJAAJTNTRUKWLE-OZVIIMIRSA-N
XLogP2.52
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-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)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 71268762) is (4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is CCOC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2F)CO1.
What is the InChIKey of (4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is XJAAJTNTRUKWLE-OZVIIMIRSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-2-20-8-12-7-11-9-22-15(18)19-16(11,10-21-12)13-5-3-4-6-14(13)17/h3-6,11-12H,2,7-10H2,1H3,(H2,18,19)/t11-,12+,16-/m0/s1.
What are the key properties of (4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 324.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71268762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).