[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid

C19H21FN4O4S — CID 68586153

IUPAC[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid
SMILESCOC[C@H]1C[C@H]2CSC(NC(=O)O)=N[C@@]2(c2cc(-c3ccn[nH]3)ccc2F)CO1
InChIInChI=1S/C19H21FN4O4S/c1-27-8-13-7-12-9-29-17(22-18(25)26)23-19(12,10-28-13)14-6-11(2-3-15(14)20)16-4-5-21-24-16/h2-6,12-13H,7-10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13+,19-/m0/s1
InChIKeyGAEDAJBKEFUISQ-QUJCMNEKSA-N
MW420.47 g/mol
LogP2.83
Rot. Bonds4

About [(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid

[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid (PubChem CID 68586153) has the molecular formula C19H21FN4O4S and a molecular weight of 420.47 g/mol. Its IUPAC name is [(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-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-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid
PubChem CID68586153
Molecular FormulaC19H21FN4O4S
Molecular Weight420.47 g/mol
Exact Mass420.13
IUPAC Name[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid
SMILESCOC[C@H]1C[C@H]2CSC(NC(=O)O)=N[C@@]2(c2cc(-c3ccn[nH]3)ccc2F)CO1
InChIInChI=1S/C19H21FN4O4S/c1-27-8-13-7-12-9-29-17(22-18(25)26)23-19(12,10-28-13)14-6-11(2-3-15(14)20)16-4-5-21-24-16/h2-6,12-13H,7-10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13+,19-/m0/s1
InChIKeyGAEDAJBKEFUISQ-QUJCMNEKSA-N
XLogP2.83
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-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-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-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-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid (CID 68586153) is [(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-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-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-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-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid is COC[C@H]1C[C@H]2CSC(NC(=O)O)=N[C@@]2(c2cc(-c3ccn[nH]3)ccc2F)CO1.
What is the InChIKey of [(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid?
The InChIKey is GAEDAJBKEFUISQ-QUJCMNEKSA-N. The full InChI is InChI=1S/C19H21FN4O4S/c1-27-8-13-7-12-9-29-17(22-18(25)26)23-19(12,10-28-13)14-6-11(2-3-15(14)20)16-4-5-21-24-16/h2-6,12-13H,7-10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,13+,19-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid?
[(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid has a molecular weight of 420.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-8a-[2-fluoro-5-(1H-pyrazol-5-yl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamic acid is sourced from PubChem (CID 68586153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).