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

C22H26F2N2O4S — CID 118223131

IUPAC3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide
SMILESC[C@H]1CC[C@H](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)/t14-,17?,21+/m0/s1
InChIKeyYZQRUDQLYSPAPF-AYHMVKRDSA-N
MW452.52 g/mol
LogP2.97
Rot. Bonds7

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

3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide (PubChem CID 118223131) 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-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide
PubChem CID118223131
Molecular FormulaC22H26F2N2O4S
Molecular Weight452.52 g/mol
Exact Mass452.16
IUPAC Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide
SMILESC[C@H]1CC[C@H](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)/t14-,17?,21+/m0/s1
InChIKeyYZQRUDQLYSPAPF-AYHMVKRDSA-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-[[(3S,6R)-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

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide?
The IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide (CID 118223131) is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-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-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide?
The canonical SMILES for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(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-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide?
The InChIKey is YZQRUDQLYSPAPF-AYHMVKRDSA-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)/t14-,17?,21+/m0/s1.
What are the key properties of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide?
3-[2,5-difluoro-4-[[(3S,6R)-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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-hydroxybutanamide is sourced from PubChem (CID 118223131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).