tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H37FN4O6S — CID 58406075

IUPACtert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC[C@H]1C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1
InChIInChI=1S/C29H37FN4O6S/c1-27(2,3)39-25(35)34(26(36)40-28(4,5)6)24-32-29(17-38-20(15-37-7)14-19(29)16-41-24)21-13-18(10-11-22(21)30)23-9-8-12-31-33-23/h8-13,19-20H,14-17H2,1-7H3/t19-,20+,29-/m0/s1
InChIKeyVCRMGFXWDRFMJJ-LNIFMVABSA-N
MW588.70 g/mol
LogP5.80
Rot. Bonds4

About tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58406075) has the molecular formula C29H37FN4O6S and a molecular weight of 588.70 g/mol. Its IUPAC name is tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58406075
Molecular FormulaC29H37FN4O6S
Molecular Weight588.70 g/mol
Exact Mass588.24
IUPAC Nametert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOC[C@H]1C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1
InChIInChI=1S/C29H37FN4O6S/c1-27(2,3)39-25(35)34(26(36)40-28(4,5)6)24-32-29(17-38-20(15-37-7)14-19(29)16-41-24)21-13-18(10-11-22(21)30)23-9-8-12-31-33-23/h8-13,19-20H,14-17H2,1-7H3/t19-,20+,29-/m0/s1
InChIKeyVCRMGFXWDRFMJJ-LNIFMVABSA-N
XLogP5.80
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67217688
[(4aR,6R,8aS)-8a-[5-(1-ethoxyethenyl)-2-fluorophenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
CID 68586027
tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70258934
(4aR,6R,8aS)-8a-(2-fluoro-5-nitrophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406001
tert-butyl N-[(7aS)-7a-(3-amino-5-chlorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70259247
tert-butyl N-[(6S)-8a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 70228021
tert-butyl N-[(4aR,6R)-8a-[5-bromo-2-(methylidene-λ3-iodanyl)phenyl]-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-methylcarbamate
CID 162558920
8a-(2-fluorophenyl)-6-(pyrimidin-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 78058509
tert-butyl N-[(4R)-4-(5-amino-2-fluorophenyl)-5,5-difluoro-4-methyl-6H-1,3-thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59250441
[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67278831
tert-butyl N-[7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 67477647
tert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 70259116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58406075) is tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COC[C@H]1C[C@H]2CSC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1.
What is the InChIKey of tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is VCRMGFXWDRFMJJ-LNIFMVABSA-N. The full InChI is InChI=1S/C29H37FN4O6S/c1-27(2,3)39-25(35)34(26(36)40-28(4,5)6)24-32-29(17-38-20(15-37-7)14-19(29)16-41-24)21-13-18(10-11-22(21)30)23-9-8-12-31-33-23/h8-13,19-20H,14-17H2,1-7H3/t19-,20+,29-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 588.70 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,6R,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58406075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).