(4aS,8aR)-4a-[5-[(3,5-difluoro-2-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

C22H24F3N3O4S — CID 137419188

IUPAC(4aS,8aR)-4a-[5-[(3,5-difluoro-2-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
SMILESCC1(C)C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C22H24F3N3O4S/c1-20(2)9-17-22(11-31-20,28-19(26)21(3,4)33(17,29)30)14-8-13(5-6-15(14)24)32-18-16(25)7-12(23)10-27-18/h5-8,10,17H,9,11H2,1-4H3,(H2,26,28)/t17-,22-/m1/s1
InChIKeyVNRVMHBCWPYCJV-VGOFRKELSA-N
MW483.51 g/mol
LogP3.62
Rot. Bonds3

About (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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

(4aS,8aR)-4a-[5-[(3,5-difluoro-2-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 (PubChem CID 137419188) has the molecular formula C22H24F3N3O4S and a molecular weight of 483.51 g/mol. Its IUPAC name is (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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.

Molecular Properties

Compound Name(4aS,8aR)-4a-[5-[(3,5-difluoro-2-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
PubChem CID137419188
Molecular FormulaC22H24F3N3O4S
Molecular Weight483.51 g/mol
Exact Mass483.14
IUPAC Name(4aS,8aR)-4a-[5-[(3,5-difluoro-2-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
SMILESCC1(C)C[C@@H]2[C@](c3cc(Oc4ncc(F)cc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C22H24F3N3O4S/c1-20(2)9-17-22(11-31-20,28-19(26)21(3,4)33(17,29)30)14-8-13(5-6-15(14)24)32-18-16(25)7-12(23)10-27-18/h5-8,10,17H,9,11H2,1-4H3,(H2,26,28)/t17-,22-/m1/s1
InChIKeyVNRVMHBCWPYCJV-VGOFRKELSA-N
XLogP3.62
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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?
The IUPAC name of (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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 137419188) is (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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.
What is the SMILES notation for (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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?
The canonical SMILES for (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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 is CC1(C)C[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,8aR)-4a-[5-[(3,5-difluoro-2-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?
The InChIKey is VNRVMHBCWPYCJV-VGOFRKELSA-N. The full InChI is InChI=1S/C22H24F3N3O4S/c1-20(2)9-17-22(11-31-20,28-19(26)21(3,4)33(17,29)30)14-8-13(5-6-15(14)24)32-18-16(25)7-12(23)10-27-18/h5-8,10,17H,9,11H2,1-4H3,(H2,26,28)/t17-,22-/m1/s1.
What are the key properties of (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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?
(4aS,8aR)-4a-[5-[(3,5-difluoro-2-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 has a molecular weight of 483.51 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-[5-[(3,5-difluoro-2-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 is sourced from PubChem (CID 137419188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).