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

C23H25FN4O4S — CID 137406886

IUPAC2-[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
SMILESCC1(C)C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C23H25FN4O4S/c1-21(2)11-18-23(13-31-21,28-20(26)22(3,4)33(18,29)30)16-10-15(5-6-17(16)24)32-19-9-14(12-25)7-8-27-19/h5-10,18H,11,13H2,1-4H3,(H2,26,28)/t18-,23-/m1/s1
InChIKeyOFAXBKOSZSBJLJ-WZONZLPQSA-N
MW472.54 g/mol
LogP3.21
Rot. Bonds3

About 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

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 (PubChem CID 137406886) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137406886
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name2-[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
SMILESCC1(C)C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)C(C)(C)S2(=O)=O
InChIInChI=1S/C23H25FN4O4S/c1-21(2)11-18-23(13-31-21,28-20(26)22(3,4)33(18,29)30)16-10-15(5-6-17(16)24)32-19-9-14(12-25)7-8-27-19/h5-10,18H,11,13H2,1-4H3,(H2,26,28)/t18-,23-/m1/s1
InChIKeyOFAXBKOSZSBJLJ-WZONZLPQSA-N
XLogP3.21
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C[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,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?
The InChIKey is OFAXBKOSZSBJLJ-WZONZLPQSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-21(2)11-18-23(13-31-21,28-20(26)22(3,4)33(18,29)30)16-10-15(5-6-17(16)24)32-19-9-14(12-25)7-8-27-19/h5-10,18H,11,13H2,1-4H3,(H2,26,28)/t18-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.54 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137406886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).