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

C20H21FN2O2S — CID 71268856

IUPAC(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ccccc3)C[C@H]2CS1
InChIInChI=1S/C20H21FN2O2S/c21-18-9-5-4-8-17(18)20-13-25-16(10-14(20)12-26-19(22)23-20)11-24-15-6-2-1-3-7-15/h1-9,14,16H,10-13H2,(H2,22,23)/t14-,16+,20-/m0/s1
InChIKeyHVCHPAIGQLRCGM-NBQZKYEYSA-N
MW372.46 g/mol
LogP3.57
Rot. Bonds4

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

(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 71268856) has the molecular formula C20H21FN2O2S and a molecular weight of 372.46 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenoxymethyl)-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-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID71268856
Molecular FormulaC20H21FN2O2S
Molecular Weight372.46 g/mol
Exact Mass372.13
IUPAC Name(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ccccc3)C[C@H]2CS1
InChIInChI=1S/C20H21FN2O2S/c21-18-9-5-4-8-17(18)20-13-25-16(10-14(20)12-26-19(22)23-20)11-24-15-6-2-1-3-7-15/h1-9,14,16H,10-13H2,(H2,22,23)/t14-,16+,20-/m0/s1
InChIKeyHVCHPAIGQLRCGM-NBQZKYEYSA-N
XLogP3.57
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 71268856) is (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3ccccc3F)CO[C@@H](COc3ccccc3)C[C@H]2CS1.
What is the InChIKey of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is HVCHPAIGQLRCGM-NBQZKYEYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c21-18-9-5-4-8-17(18)20-13-25-16(10-14(20)12-26-19(22)23-20)11-24-15-6-2-1-3-7-15/h1-9,14,16H,10-13H2,(H2,22,23)/t14-,16+,20-/m0/s1.
What are the key properties of (4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 372.46 g/mol, XLogP of 3.57, 4 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-fluorophenyl)-6-(phenoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 71268856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).