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

C23H26F2N2O3S — CID 118222994

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CCC#N)cc1F
InChIInChI=1S/C23H26F2N2O3S/c1-15-22(31(29,30)23(13-27-15)16-6-3-2-4-7-16)11-18-10-21(25)19(12-20(18)24)17(14-28)8-5-9-26/h2-4,6-7,10,12,15,17,22-23,27-28H,5,8,11,13-14H2,1H3/t15-,17?,22?,23-/m0/s1
InChIKeyPAUVRCUOONKASP-IJPUGPMYSA-N
MW448.54 g/mol
LogP3.40
Rot. Bonds7

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

4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile (PubChem CID 118222994) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
PubChem CID118222994
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CCC#N)cc1F
InChIInChI=1S/C23H26F2N2O3S/c1-15-22(31(29,30)23(13-27-15)16-6-3-2-4-7-16)11-18-10-21(25)19(12-20(18)24)17(14-28)8-5-9-26/h2-4,6-7,10,12,15,17,22-23,27-28H,5,8,11,13-14H2,1H3/t15-,17?,22?,23-/m0/s1
InChIKeyPAUVRCUOONKASP-IJPUGPMYSA-N
XLogP3.40
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile (CID 118222994) is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CCC#N)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
The InChIKey is PAUVRCUOONKASP-IJPUGPMYSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-15-22(31(29,30)23(13-27-15)16-6-3-2-4-7-16)11-18-10-21(25)19(12-20(18)24)17(14-28)8-5-9-26/h2-4,6-7,10,12,15,17,22-23,27-28H,5,8,11,13-14H2,1H3/t15-,17?,22?,23-/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile has a molecular weight of 448.54 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile is sourced from PubChem (CID 118222994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).