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

C22H23FN4O4S — CID 137406883

IUPAC2-[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
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C22H23FN4O4S/c1-13-8-18-22(12-30-13,27-20(25)21(2,3)32(18,28)29)16-10-15(4-5-17(16)23)31-19-9-14(11-24)6-7-26-19/h4-7,9-10,13,18H,8,12H2,1-3H3,(H2,25,27)/t13-,18+,22+/m0/s1
InChIKeyIJEGIKZGGLFERE-PFDOBSCMSA-N
MW458.52 g/mol
LogP2.82
Rot. Bonds3

About 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

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 (PubChem CID 137406883) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137406883
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name2-[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
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C22H23FN4O4S/c1-13-8-18-22(12-30-13,27-20(25)21(2,3)32(18,28)29)16-10-15(4-5-17(16)23)31-19-9-14(11-24)6-7-26-19/h4-7,9-10,13,18H,8,12H2,1-3H3,(H2,25,27)/t13-,18+,22+/m0/s1
InChIKeyIJEGIKZGGLFERE-PFDOBSCMSA-N
XLogP2.82
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O.
What is the InChIKey of 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?
The InChIKey is IJEGIKZGGLFERE-PFDOBSCMSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-13-8-18-22(12-30-13,27-20(25)21(2,3)32(18,28)29)16-10-15(4-5-17(16)23)31-19-9-14(11-24)6-7-26-19/h4-7,9-10,13,18H,8,12H2,1-3H3,(H2,25,27)/t13-,18+,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.52 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137406883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).