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

C14H17FN2O2S — CID 58405989

IUPAC(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCO[C@H]1COC[C@]2(c3ccccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C14H17FN2O2S/c1-18-12-6-19-8-14(9-4-2-3-5-11(9)15)10(12)7-20-13(16)17-14/h2-5,10,12H,6-8H2,1H3,(H2,16,17)/t10-,12+,14-/m1/s1
InChIKeyZJOLFOBJGIOAMZ-SCDSUCTJSA-N
MW296.37 g/mol
LogP1.74
Rot. Bonds2

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

(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (PubChem CID 58405989) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is (4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
PubChem CID58405989
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
SMILESCO[C@H]1COC[C@]2(c3ccccc3F)N=C(N)SC[C@H]12
InChIInChI=1S/C14H17FN2O2S/c1-18-12-6-19-8-14(9-4-2-3-5-11(9)15)10(12)7-20-13(16)17-14/h2-5,10,12H,6-8H2,1H3,(H2,16,17)/t10-,12+,14-/m1/s1
InChIKeyZJOLFOBJGIOAMZ-SCDSUCTJSA-N
XLogP1.74
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The IUPAC name of (4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine (CID 58405989) is (4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The canonical SMILES for (4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is CO[C@H]1COC[C@]2(c3ccccc3F)N=C(N)SC[C@H]12.
What is the InChIKey of (4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
The InChIKey is ZJOLFOBJGIOAMZ-SCDSUCTJSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-18-12-6-19-8-14(9-4-2-3-5-11(9)15)10(12)7-20-13(16)17-14/h2-5,10,12H,6-8H2,1H3,(H2,16,17)/t10-,12+,14-/m1/s1.
What are the key properties of (4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine?
(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine has a molecular weight of 296.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine is sourced from PubChem (CID 58405989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).