4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile

C22H24F2N2O3S — CID 139541738

IUPAC4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile
SMILESN#CCCC(CO)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C22H24F2N2O3S/c23-20-13-19(17(15-27)8-4-10-25)21(24)12-18(20)14-26-11-5-9-22(30(26,28)29)16-6-2-1-3-7-16/h1-3,6-7,12-13,17,22,27H,4-5,8-9,11,14-15H2/t17?,22-/m1/s1
InChIKeyPXJXPGPHLOQDFG-IVAFLUGOSA-N
MW434.51 g/mol
LogP4.01
Rot. Bonds7

About 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile

4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile (PubChem CID 139541738) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile.

Molecular Properties

Compound Name4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile
PubChem CID139541738
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile
SMILESN#CCCC(CO)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C22H24F2N2O3S/c23-20-13-19(17(15-27)8-4-10-25)21(24)12-18(20)14-26-11-5-9-22(30(26,28)29)16-6-2-1-3-7-16/h1-3,6-7,12-13,17,22,27H,4-5,8-9,11,14-15H2/t17?,22-/m1/s1
InChIKeyPXJXPGPHLOQDFG-IVAFLUGOSA-N
XLogP4.01
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile with MolForge

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Related Compounds

(2R)-3-[2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propan-2-yloxy]propane-1,2-diol
CID 139541997
4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-ol
CID 139542266
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylazanium chloride
CID 135325905
3-[4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]oxan-4-yl]-N-methylpropanamide
CID 139542142
[4-[(1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl] acetate
CID 129016123
3-(cyanomethyl)-1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclobutane-1-carboxamide
CID 135325935
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985
3-amino-2-[[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethylamino]methyl]prop-2-enal
CID 161485850
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
CID 129114847
3-[2,5-difluoro-4-[[(3R,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1-(1H-pyrazol-5-yl)butan-1-one
CID 158873776
N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]thiadiazole-4-carboxamide
CID 129260596
tert-butyl 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propanoate
CID 118223146

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile?
The IUPAC name of 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile (CID 139541738) is 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile.
What is the SMILES notation for 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile?
The canonical SMILES for 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile is N#CCCC(CO)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile?
The InChIKey is PXJXPGPHLOQDFG-IVAFLUGOSA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c23-20-13-19(17(15-27)8-4-10-25)21(24)12-18(20)14-26-11-5-9-22(30(26,28)29)16-6-2-1-3-7-16/h1-3,6-7,12-13,17,22,27H,4-5,8-9,11,14-15H2/t17?,22-/m1/s1.
What are the key properties of 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile?
4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile has a molecular weight of 434.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]-5-hydroxypentanenitrile is sourced from PubChem (CID 139541738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).