(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine

C21H22F3N3O4S — CID 137406927

IUPAC(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C21H22F3N3O4S/c1-11-6-17-21(10-30-11,27-19(25)20(2,3)32(17,28)29)14-8-13(4-5-15(14)23)31-18-16(24)7-12(22)9-26-18/h4-5,7-9,11,17H,6,10H2,1-3H3,(H2,25,27)/t11-,17+,21+/m0/s1
InChIKeySDKJCGRZSMGSBT-PPJNFFCYSA-N
MW469.49 g/mol
LogP3.23
Rot. Bonds3

About (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine

(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine (PubChem CID 137406927) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine.

Molecular Properties

Compound Name(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
PubChem CID137406927
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Name(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C21H22F3N3O4S/c1-11-6-17-21(10-30-11,27-19(25)20(2,3)32(17,28)29)14-8-13(4-5-15(14)23)31-18-16(24)7-12(22)9-26-18/h4-5,7-9,11,17H,6,10H2,1-3H3,(H2,25,27)/t11-,17+,21+/m0/s1
InChIKeySDKJCGRZSMGSBT-PPJNFFCYSA-N
XLogP3.23
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine with MolForge

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Related Compounds

US10604534, Example 10
CID 137462330
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methoxy-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343337
(3R)-3-(2-fluoro-5-pyridin-2-yloxyphenyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715784
US10604534, Example 13
CID 130302449
US10604534, Example 12
CID 130302451
US10604534, Example 11
CID 130302452
(4aS,7R,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
CID 130303031
(4aS,7S,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine
CID 137406870
2-[3-[(4aS,7S,8aR)-3-amino-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
CID 137406883
2-[3-[(4aS,8aR)-3-amino-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
CID 137406886
2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
CID 137406903
(4aS,8aR)-4a-[5-[(2,5-difluoro-3-pyridinyl)oxy]-2-fluorophenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine
CID 137419186

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
The IUPAC name of (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine (CID 137406927) is (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine.
What is the SMILES notation for (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
The canonical SMILES for (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine is C[C@H]1C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O.
What is the InChIKey of (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
The InChIKey is SDKJCGRZSMGSBT-PPJNFFCYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c1-11-6-17-21(10-30-11,27-19(25)20(2,3)32(17,28)29)14-8-13(4-5-15(14)23)31-18-16(24)7-12(22)9-26-18/h4-5,7-9,11,17H,6,10H2,1-3H3,(H2,25,27)/t11-,17+,21+/m0/s1.
What are the key properties of (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine?
(4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine has a molecular weight of 469.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aR)-4a-[5-[(3,5-difluoro-2-pyridinyl)oxy]-2-fluorophenyl]-2,2,7-trimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-3-amine is sourced from PubChem (CID 137406927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).