(4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine

C22H25F2N3O4S — CID 137419196

IUPAC(4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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(Oc4ncccc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C22H25F2N3O4S/c1-20(2)11-17-22(12-30-20,27-19(25)21(3,4)32(17,28)29)14-10-13(7-8-15(14)23)31-18-16(24)6-5-9-26-18/h5-10,17H,11-12H2,1-4H3,(H2,25,27)/t17-,22-/m1/s1
InChIKeyAWNVVJFOKZAZSC-VGOFRKELSA-N
MW465.52 g/mol
LogP3.48
Rot. Bonds3

About (4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine

(4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine (PubChem CID 137419196) has the molecular formula C22H25F2N3O4S and a molecular weight of 465.52 g/mol. Its IUPAC name is (4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine
PubChem CID137419196
Molecular FormulaC22H25F2N3O4S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name(4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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(Oc4ncccc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C22H25F2N3O4S/c1-20(2)11-17-22(12-30-20,27-19(25)21(3,4)32(17,28)29)14-10-13(7-8-15(14)23)31-18-16(24)6-5-9-26-18/h5-10,17H,11-12H2,1-4H3,(H2,25,27)/t17-,22-/m1/s1
InChIKeyAWNVVJFOKZAZSC-VGOFRKELSA-N
XLogP3.48
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine (CID 137419196) is (4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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(Oc4ncccc4F)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O.
What is the InChIKey of (4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine?
The InChIKey is AWNVVJFOKZAZSC-VGOFRKELSA-N. The full InChI is InChI=1S/C22H25F2N3O4S/c1-20(2)11-17-22(12-30-20,27-19(25)21(3,4)32(17,28)29)14-10-13(7-8-15(14)23)31-18-16(24)6-5-9-26-18/h5-10,17H,11-12H2,1-4H3,(H2,25,27)/t17-,22-/m1/s1.
What are the key properties of (4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-2,2,7,7-tetramethyl-1,1-dioxo-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-3-amine?
(4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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 465.52 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-[2-fluoro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]-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 137419196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).