3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile

C21H19F2N3OS — CID 118599392

IUPAC3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile
SMILESC[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cccc(C#N)c3)C[C@@H]12
InChIInChI=1S/C21H19F2N3OS/c1-12-17-9-19(14-4-2-3-13(7-14)10-24)27-11-21(17,26-20(25)28-12)16-6-5-15(22)8-18(16)23/h2-8,12,17,19H,9,11H2,1H3,(H2,25,26)/t12-,17+,19-,21-/m1/s1
InChIKeyWLKLSAZSYORFOL-XDGWSPEVSA-N
MW399.47 g/mol
LogP4.26
Rot. Bonds2

About 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile

3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile (PubChem CID 118599392) has the molecular formula C21H19F2N3OS and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile
PubChem CID118599392
Molecular FormulaC21H19F2N3OS
Molecular Weight399.47 g/mol
Exact Mass399.12
IUPAC Name3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile
SMILESC[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cccc(C#N)c3)C[C@@H]12
InChIInChI=1S/C21H19F2N3OS/c1-12-17-9-19(14-4-2-3-13(7-14)10-24)27-11-21(17,26-20(25)28-12)16-6-5-15(22)8-18(16)23/h2-8,12,17,19H,9,11H2,1H3,(H2,25,26)/t12-,17+,19-,21-/m1/s1
InChIKeyWLKLSAZSYORFOL-XDGWSPEVSA-N
XLogP4.26
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile?
The IUPAC name of 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile (CID 118599392) is 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile?
The canonical SMILES for 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile is C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cccc(C#N)c3)C[C@@H]12.
What is the InChIKey of 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile?
The InChIKey is WLKLSAZSYORFOL-XDGWSPEVSA-N. The full InChI is InChI=1S/C21H19F2N3OS/c1-12-17-9-19(14-4-2-3-13(7-14)10-24)27-11-21(17,26-20(25)28-12)16-6-5-15(22)8-18(16)23/h2-8,12,17,19H,9,11H2,1H3,(H2,25,26)/t12-,17+,19-,21-/m1/s1.
What are the key properties of 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile?
3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile has a molecular weight of 399.47 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-6-yl]benzonitrile is sourced from PubChem (CID 118599392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).