[(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]-tert-butylcarbamic acid

C23H29FN4O4S — CID 67217121

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]-tert-butylcarbamic acid
SMILESCOC[C@H]1C[C@H]2CSC(N(C(=O)O)C(C)(C)C)=N[C@@]2(c2cc(-c3ccn[nH]3)ccc2F)CO1
InChIInChI=1S/C23H29FN4O4S/c1-22(2,3)28(21(29)30)20-26-23(13-32-16(11-31-4)10-15(23)12-33-20)17-9-14(5-6-18(17)24)19-7-8-25-27-19/h5-9,15-16H,10-13H2,1-4H3,(H,25,27)(H,29,30)/t15-,16+,23-/m0/s1
InChIKeyQHCFBKWAMOMDRK-PXAQALGRSA-N
MW476.57 g/mol
LogP4.34
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]-tert-butylcarbamic 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]-tert-butylcarbamic acid (PubChem CID 67217121) has the molecular formula C23H29FN4O4S and a molecular weight of 476.57 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]-tert-butylcarbamic 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]-tert-butylcarbamic acid
PubChem CID67217121
Molecular FormulaC23H29FN4O4S
Molecular Weight476.57 g/mol
Exact Mass476.19
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]-tert-butylcarbamic acid
SMILESCOC[C@H]1C[C@H]2CSC(N(C(=O)O)C(C)(C)C)=N[C@@]2(c2cc(-c3ccn[nH]3)ccc2F)CO1
InChIInChI=1S/C23H29FN4O4S/c1-22(2,3)28(21(29)30)20-26-23(13-32-16(11-31-4)10-15(23)12-33-20)17-9-14(5-6-18(17)24)19-7-8-25-27-19/h5-9,15-16H,10-13H2,1-4H3,(H,25,27)(H,29,30)/t15-,16+,23-/m0/s1
InChIKeyQHCFBKWAMOMDRK-PXAQALGRSA-N
XLogP4.34
TPSA100.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
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]-tert-butylcarbamic 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]-tert-butylcarbamic 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]-tert-butylcarbamic acid (CID 67217121) 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]-tert-butylcarbamic 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]-tert-butylcarbamic 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]-tert-butylcarbamic acid is COC[C@H]1C[C@H]2CSC(N(C(=O)O)C(C)(C)C)=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]-tert-butylcarbamic acid?
The InChIKey is QHCFBKWAMOMDRK-PXAQALGRSA-N. The full InChI is InChI=1S/C23H29FN4O4S/c1-22(2,3)28(21(29)30)20-26-23(13-32-16(11-31-4)10-15(23)12-33-20)17-9-14(5-6-18(17)24)19-7-8-25-27-19/h5-9,15-16H,10-13H2,1-4H3,(H,25,27)(H,29,30)/t15-,16+,23-/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]-tert-butylcarbamic 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]-tert-butylcarbamic acid has a molecular weight of 476.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 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]-tert-butylcarbamic acid is sourced from PubChem (CID 67217121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).