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

C23H26F2N2O3S — CID 123541219

IUPAC4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile
SMILESCC1CCC(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
InChIKeyYAIQNWBLGQPTGP-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.40
Rot. Bonds7

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

4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile (PubChem CID 123541219) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile
PubChem CID123541219
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile
SMILESCC1CCC(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
InChIKeyYAIQNWBLGQPTGP-UHFFFAOYSA-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

Analyze 4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
US9751873, Example 121
CID 118222992
US9751873, Example 143
CID 118223050
US9751873, Example 116
CID 118223056
US9751873, Example 57
CID 118223097
US9751873, Example 135
CID 118223122
US9751873, Example 128
CID 118223127
US9751873, Example 130
CID 118223131
(2R,3R,4S)-1-ethylsulfonyl-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile
CID 54650121

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile?
The IUPAC name of 4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile (CID 123541219) is 4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile.
What is the SMILES notation for 4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile?
The canonical SMILES for 4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CCC#N)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile?
The InChIKey is YAIQNWBLGQPTGP-UHFFFAOYSA-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.
What are the key properties of 4-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile?
4-[2,5-difluoro-4-[(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-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-5-hydroxypentanenitrile is sourced from PubChem (CID 123541219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).