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

C22H26F2N2O4S — CID 118223133

IUPAC3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CC(N)=O)cc1F
InChIInChI=1S/C22H26F2N2O4S/c1-13-20(31(29,30)21(11-26-13)14-5-3-2-4-6-14)8-15-7-19(24)17(10-18(15)23)16(12-27)9-22(25)28/h2-7,10,13,16,20-21,26-27H,8-9,11-12H2,1H3,(H2,25,28)/t13-,16?,20?,21-/m0/s1
InChIKeySZEXOYMSNMYJHT-MDJSHXJESA-N
MW452.52 g/mol
LogP1.98
Rot. Bonds7

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

3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide (PubChem CID 118223133) has the molecular formula C22H26F2N2O4S and a molecular weight of 452.52 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-hydroxybutanamide.

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-hydroxybutanamide
PubChem CID118223133
Molecular FormulaC22H26F2N2O4S
Molecular Weight452.52 g/mol
Exact Mass452.16
IUPAC Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide
SMILESC[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CC(N)=O)cc1F
InChIInChI=1S/C22H26F2N2O4S/c1-13-20(31(29,30)21(11-26-13)14-5-3-2-4-6-14)8-15-7-19(24)17(10-18(15)23)16(12-27)9-22(25)28/h2-7,10,13,16,20-21,26-27H,8-9,11-12H2,1H3,(H2,25,28)/t13-,16?,20?,21-/m0/s1
InChIKeySZEXOYMSNMYJHT-MDJSHXJESA-N
XLogP1.98
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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-hydroxybutanamide?
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-hydroxybutanamide (CID 118223133) is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide.
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-hydroxybutanamide?
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-hydroxybutanamide is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1cc(F)c(C(CO)CC(N)=O)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-hydroxybutanamide?
The InChIKey is SZEXOYMSNMYJHT-MDJSHXJESA-N. The full InChI is InChI=1S/C22H26F2N2O4S/c1-13-20(31(29,30)21(11-26-13)14-5-3-2-4-6-14)8-15-7-19(24)17(10-18(15)23)16(12-27)9-22(25)28/h2-7,10,13,16,20-21,26-27H,8-9,11-12H2,1H3,(H2,25,28)/t13-,16?,20?,21-/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-hydroxybutanamide?
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide has a molecular weight of 452.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 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-hydroxybutanamide is sourced from PubChem (CID 118223133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).