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

C22H24F2N4O3S — CID 137035268

IUPAC2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)n1nc[nH]c1=O
InChIInChI=1S/C22H24F2N4O3S/c1-14-8-9-21(16-6-4-3-5-7-16)32(30,31)27(14)12-17-10-20(24)18(11-19(17)23)15(2)28-22(29)25-13-26-28/h3-7,10-11,13-15,21H,8-9,12H2,1-2H3,(H,25,26,29)/t14-,15?,21+/m0/s1
InChIKeyREQIOBWOHLTBGI-NNSFWWOGSA-N
MW462.52 g/mol
LogP3.51
Rot. Bonds5

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

2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one (PubChem CID 137035268) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one
PubChem CID137035268
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)n1nc[nH]c1=O
InChIInChI=1S/C22H24F2N4O3S/c1-14-8-9-21(16-6-4-3-5-7-16)32(30,31)27(14)12-17-10-20(24)18(11-19(17)23)15(2)28-22(29)25-13-26-28/h3-7,10-11,13-15,21H,8-9,12H2,1-2H3,(H,25,26,29)/t14-,15?,21+/m0/s1
InChIKeyREQIOBWOHLTBGI-NNSFWWOGSA-N
XLogP3.51
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one 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

N-[4-[4-(2,4-difluorophenyl)phenyl]-2-oxo-1,3-diazinan-5-yl]propane-2-sulfonamide
CID 25160688
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1H-imidazol-2-one
CID 121414933
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 121432458
1-amino-1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]urea
CID 121432464
1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]imidazolidin-2-one
CID 121432466
5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 137035270
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137035271
5-[1-[4-[[(3S,6R)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 137035272
3-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137123649
1-Amino-1-[1-[4-[(6-cyclohexa-1,5-dien-1-ylthiazinan-2-yl)methyl]-2,5-difluorophenyl]ethyl]urea
CID 145101787
3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 145101853
3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 145101871

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one (CID 137035268) is 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one is CC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)n1nc[nH]c1=O.
What is the InChIKey of 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one?
The InChIKey is REQIOBWOHLTBGI-NNSFWWOGSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-14-8-9-21(16-6-4-3-5-7-16)32(30,31)27(14)12-17-10-20(24)18(11-19(17)23)15(2)28-22(29)25-13-26-28/h3-7,10-11,13-15,21H,8-9,12H2,1-2H3,(H,25,26,29)/t14-,15?,21+/m0/s1.
What are the key properties of 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one?
2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one has a molecular weight of 462.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137035268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).