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

C23H26F2N2O3S — CID 118222992

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CCC#N)cc1F
InChIInChI=1S/C23H26F2N2O3S/c1-16-9-10-23(17-6-3-2-4-7-17)31(29,30)27(16)14-19-12-22(25)20(13-21(19)24)18(15-28)8-5-11-26/h2-4,6-7,12-13,16,18,23,28H,5,8-10,14-15H2,1H3/t16-,18?,23+/m0/s1
InChIKeyYAIQNWBLGQPTGP-CIMHIEHWSA-N
MW448.54 g/mol
LogP4.40
Rot. Bonds7

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

4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile (PubChem CID 118222992) 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-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
PubChem CID118222992
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CCC#N)cc1F
InChIInChI=1S/C23H26F2N2O3S/c1-16-9-10-23(17-6-3-2-4-7-17)31(29,30)27(16)14-19-12-22(25)20(13-21(19)24)18(15-28)8-5-11-26/h2-4,6-7,12-13,16,18,23,28H,5,8-10,14-15H2,1H3/t16-,18?,23+/m0/s1
InChIKeyYAIQNWBLGQPTGP-CIMHIEHWSA-N
XLogP4.40
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile (CID 118222992) is 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(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-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
The InChIKey is YAIQNWBLGQPTGP-CIMHIEHWSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-16-9-10-23(17-6-3-2-4-7-17)31(29,30)27(16)14-19-12-22(25)20(13-21(19)24)18(15-28)8-5-11-26/h2-4,6-7,12-13,16,18,23,28H,5,8-10,14-15H2,1H3/t16-,18?,23+/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile?
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile has a molecular weight of 448.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylthiazinan-2-yl]methyl]phenyl]-5-hydroxypentanenitrile is sourced from PubChem (CID 118222992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).