3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile

C22H24F2N2O3S — CID 118223129

IUPAC3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CC#N)cc1F
InChIInChI=1S/C22H24F2N2O3S/c1-14-21(30(28,29)22(12-26-14)15-5-3-2-4-6-15)10-17-9-20(24)18(11-19(17)23)16(13-27)7-8-25/h2-6,9,11,14,16,21-22,26-27H,7,10,12-13H2,1H3/t14-,16?,21?,22-/m0/s1
InChIKeyFNOWETDYHVUWMD-AJNIVQBWSA-N
MW434.51 g/mol
LogP3.01
Rot. Bonds6

About 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile

3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile (PubChem CID 118223129) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile
PubChem CID118223129
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CC#N)cc1F
InChIInChI=1S/C22H24F2N2O3S/c1-14-21(30(28,29)22(12-26-14)15-5-3-2-4-6-15)10-17-9-20(24)18(11-19(17)23)16(13-27)7-8-25/h2-6,9,11,14,16,21-22,26-27H,7,10,12-13H2,1H3/t14-,16?,21?,22-/m0/s1
InChIKeyFNOWETDYHVUWMD-AJNIVQBWSA-N
XLogP3.01
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile?
The IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile (CID 118223129) is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile.
What is the SMILES notation for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile?
The canonical SMILES for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CC#N)cc1F.
What is the InChIKey of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile?
The InChIKey is FNOWETDYHVUWMD-AJNIVQBWSA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c1-14-21(30(28,29)22(12-26-14)15-5-3-2-4-6-15)10-17-9-20(24)18(11-19(17)23)16(13-27)7-8-25/h2-6,9,11,14,16,21-22,26-27H,7,10,12-13H2,1H3/t14-,16?,21?,22-/m0/s1.
What are the key properties of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile?
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile has a molecular weight of 434.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanenitrile is sourced from PubChem (CID 118223129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).