[(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

C29H37FN4O6S — CID 67216834

IUPAC[(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESCOC[C@H]1C[C@H]2C(C(C)(C)C)(C(C)(C)C)SC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1
InChIInChI=1S/C29H37FN4O6S/c1-26(2,3)29(27(4,5)6)22-14-18(15-39-7)40-16-28(22,32-23(41-29)34(24(35)36)25(37)38)19-13-17(10-11-20(19)30)21-9-8-12-31-33-21/h8-13,18,22H,14-16H2,1-7H3,(H,35,36)(H,37,38)/t18-,22-,28-/m1/s1
InChIKeySSEKXEJVULOQKL-OSKSLMEKSA-N
MW588.70 g/mol
LogP6.12
Rot. Bonds4

About [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid

[(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (PubChem CID 67216834) has the molecular formula C29H37FN4O6S and a molecular weight of 588.70 g/mol. Its IUPAC name is [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.

Molecular Properties

Compound Name[(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
PubChem CID67216834
Molecular FormulaC29H37FN4O6S
Molecular Weight588.70 g/mol
Exact Mass588.24
IUPAC Name[(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
SMILESCOC[C@H]1C[C@H]2C(C(C)(C)C)(C(C)(C)C)SC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1
InChIInChI=1S/C29H37FN4O6S/c1-26(2,3)29(27(4,5)6)22-14-18(15-39-7)40-16-28(22,32-23(41-29)34(24(35)36)25(37)38)19-13-17(10-11-20(19)30)21-9-8-12-31-33-21/h8-13,18,22H,14-16H2,1-7H3,(H,35,36)(H,37,38)/t18-,22-,28-/m1/s1
InChIKeySSEKXEJVULOQKL-OSKSLMEKSA-N
XLogP6.12
TPSA134.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid with MolForge

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Related Compounds

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
(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-amine
CID 58406089
[(4aR,6R,8aS)-4,4-ditert-butyl-8a-[2-fluoro-5-(2-fluoro-3-pyridinyl)phenyl]-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid
CID 67216686
[(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
[(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]-carboxycarbamic acid
CID 67952289
[(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
(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-amine
CID 70229690
(4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 143968497
(4aR,8aS)-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;methoxymethane
CID 143968496

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The IUPAC name of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid (CID 67216834) is [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid.
What is the SMILES notation for [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The canonical SMILES for [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is COC[C@H]1C[C@H]2C(C(C)(C)C)(C(C)(C)C)SC(N(C(=O)O)C(=O)O)=N[C@@]2(c2cc(-c3cccnn3)ccc2F)CO1.
What is the InChIKey of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
The InChIKey is SSEKXEJVULOQKL-OSKSLMEKSA-N. The full InChI is InChI=1S/C29H37FN4O6S/c1-26(2,3)29(27(4,5)6)22-14-18(15-39-7)40-16-28(22,32-23(41-29)34(24(35)36)25(37)38)19-13-17(10-11-20(19)30)21-9-8-12-31-33-21/h8-13,18,22H,14-16H2,1-7H3,(H,35,36)(H,37,38)/t18-,22-,28-/m1/s1.
What are the key properties of [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid?
[(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid has a molecular weight of 588.70 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-4,4-ditert-butyl-8a-(2-fluoro-5-pyridazin-3-ylphenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]-carboxycarbamic acid is sourced from PubChem (CID 67216834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).