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

C22H26F2N2O4S — CID 123447467

IUPAC3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CC(N)=O)cc1F
InChIInChI=1S/C22H26F2N2O4S/c1-14-7-8-21(15-5-3-2-4-6-15)31(29,30)26(14)12-16-9-20(24)18(11-19(16)23)17(13-27)10-22(25)28/h2-6,9,11,14,17,21,27H,7-8,10,12-13H2,1H3,(H2,25,28)
InChIKeyYZQRUDQLYSPAPF-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.97
Rot. Bonds7

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

3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide (PubChem CID 123447467) has the molecular formula C22H26F2N2O4S and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide
PubChem CID123447467
Molecular FormulaC22H26F2N2O4S
Molecular Weight452.52 g/mol
Exact Mass452.16
IUPAC Name3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CC(N)=O)cc1F
InChIInChI=1S/C22H26F2N2O4S/c1-14-7-8-21(15-5-3-2-4-6-15)31(29,30)26(14)12-16-9-20(24)18(11-19(16)23)17(13-27)10-22(25)28/h2-6,9,11,14,17,21,27H,7-8,10,12-13H2,1H3,(H2,25,28)
InChIKeyYZQRUDQLYSPAPF-UHFFFAOYSA-N
XLogP2.97
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

US9751873, Example 113
CID 118222938
US9751873, Example 139
CID 118222950
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
US9751873, Example 121
CID 118222992
US9751873, Example 108
CID 118222998
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-thiazinan-2-yl]methyl]phenyl]-N-(3-hydroxycyclobutyl)acetamide
CID 118223028
US9751873, Example 110
CID 118223046
US9751873, Example 143
CID 118223050
US9751873, Example 116
CID 118223056
US9751873, Example 103
CID 118223069
US9751873, Example 115
CID 118223101

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide?
The IUPAC name of 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide (CID 123447467) is 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide.
What is the SMILES notation for 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide?
The canonical SMILES for 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CC(N)=O)cc1F.
What is the InChIKey of 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide?
The InChIKey is YZQRUDQLYSPAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O4S/c1-14-7-8-21(15-5-3-2-4-6-15)31(29,30)26(14)12-16-9-20(24)18(11-19(16)23)17(13-27)10-22(25)28/h2-6,9,11,14,17,21,27H,7-8,10,12-13H2,1H3,(H2,25,28).
What are the key properties of 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide?
3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide has a molecular weight of 452.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-hydroxybutanamide is sourced from PubChem (CID 123447467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).