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

C18H23FN2O4S — CID 71268861

IUPAC[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid
SMILESCC(C)OC[C@H]1C[C@H]2CSC(NC(=O)O)=N[C@@]2(c2ccccc2F)CO1
InChIInChI=1S/C18H23FN2O4S/c1-11(2)24-8-13-7-12-9-26-16(20-17(22)23)21-18(12,10-25-13)14-5-3-4-6-15(14)19/h3-6,11-13H,7-10H2,1-2H3,(H,20,21)(H,22,23)/t12-,13+,18-/m0/s1
InChIKeyQUNNZOITVGFODS-JCGVRSQUSA-N
MW382.46 g/mol
LogP3.22
Rot. Bonds4

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

[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid (PubChem CID 71268861) has the molecular formula C18H23FN2O4S and a molecular weight of 382.46 g/mol. Its IUPAC name is [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid
PubChem CID71268861
Molecular FormulaC18H23FN2O4S
Molecular Weight382.46 g/mol
Exact Mass382.14
IUPAC Name[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid
SMILESCC(C)OC[C@H]1C[C@H]2CSC(NC(=O)O)=N[C@@]2(c2ccccc2F)CO1
InChIInChI=1S/C18H23FN2O4S/c1-11(2)24-8-13-7-12-9-26-16(20-17(22)23)21-18(12,10-25-13)14-5-3-4-6-15(14)19/h3-6,11-13H,7-10H2,1-2H3,(H,20,21)(H,22,23)/t12-,13+,18-/m0/s1
InChIKeyQUNNZOITVGFODS-JCGVRSQUSA-N
XLogP3.22
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid?
The IUPAC name of [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid (CID 71268861) is [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid.
What is the SMILES notation for [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid?
The canonical SMILES for [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid is CC(C)OC[C@H]1C[C@H]2CSC(NC(=O)O)=N[C@@]2(c2ccccc2F)CO1.
What is the InChIKey of [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid?
The InChIKey is QUNNZOITVGFODS-JCGVRSQUSA-N. The full InChI is InChI=1S/C18H23FN2O4S/c1-11(2)24-8-13-7-12-9-26-16(20-17(22)23)21-18(12,10-25-13)14-5-3-4-6-15(14)19/h3-6,11-13H,7-10H2,1-2H3,(H,20,21)(H,22,23)/t12-,13+,18-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid?
[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid has a molecular weight of 382.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid is sourced from PubChem (CID 71268861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).