2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile

C23H27FN4O4S — CID 166651810

IUPAC2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-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/C23H27FN4O4S/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/h5-10,18,29-30H,11,13H2,1-4H3,(H2,26,28)/t18-,23-/m1/s1
InChIKeyAGJRFPWKOKHGNY-WZONZLPQSA-N
MW474.56 g/mol
LogP4.55
Rot. Bonds3

About 2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile

2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile (PubChem CID 166651810) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-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-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
PubChem CID166651810
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-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/C23H27FN4O4S/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/h5-10,18,29-30H,11,13H2,1-4H3,(H2,26,28)/t18-,23-/m1/s1
InChIKeyAGJRFPWKOKHGNY-WZONZLPQSA-N
XLogP4.55
TPSA133.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile with MolForge

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Launch Full Analysis

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 12
CID 130302451
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-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-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile (CID 166651810) is 2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-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-1,1-dihydroxy-2,2,7,7-tetramethyl-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-1,1-dihydroxy-2,2,7,7-tetramethyl-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-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
The InChIKey is AGJRFPWKOKHGNY-WZONZLPQSA-N. The full InChI is InChI=1S/C23H27FN4O4S/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/h5-10,18,29-30H,11,13H2,1-4H3,(H2,26,28)/t18-,23-/m1/s1.
What are the key properties of 2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile has a molecular weight of 474.56 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 166651810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).