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

C23H26F2N4O3S — CID 121432458

IUPAC3-[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
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)c1n[nH]c(=O)n1C
InChIInChI=1S/C23H26F2N4O3S/c1-14-9-10-21(16-7-5-4-6-8-16)33(31,32)29(14)13-17-11-20(25)18(12-19(17)24)15(2)22-26-27-23(30)28(22)3/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3,(H,27,30)/t14-,15?,21+/m0/s1
InChIKeyFLBHZYQOUROQPS-NNSFWWOGSA-N
MW476.55 g/mol
LogP3.59
Rot. Bonds5

About 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

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 (PubChem CID 121432458) has the molecular formula C23H26F2N4O3S and a molecular weight of 476.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID121432458
Molecular FormulaC23H26F2N4O3S
Molecular Weight476.55 g/mol
Exact Mass476.17
IUPAC Name3-[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
SMILESCC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)c1n[nH]c(=O)n1C
InChIInChI=1S/C23H26F2N4O3S/c1-14-9-10-21(16-7-5-4-6-8-16)33(31,32)29(14)13-17-11-20(25)18(12-19(17)24)15(2)22-26-27-23(30)28(22)3/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3,(H,27,30)/t14-,15?,21+/m0/s1
InChIKeyFLBHZYQOUROQPS-NNSFWWOGSA-N
XLogP3.59
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-2-methyl-1H-1,2,4-triazol-5-one
CID 121414926
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
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
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
3-[[4-[(1,1-Dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 145101788
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
N-[[2,5-difluoro-4-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]-N-propylmethanesulfonamide
CID 145101883
N-[(2S)-butan-2-yl]-N-[[2,5-difluoro-4-[1-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)ethyl]phenyl]methyl]methanesulfonamide
CID 145101910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)c1n[nH]c(=O)n1C.
What is the InChIKey of 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?
The InChIKey is FLBHZYQOUROQPS-NNSFWWOGSA-N. The full InChI is InChI=1S/C23H26F2N4O3S/c1-14-9-10-21(16-7-5-4-6-8-16)33(31,32)29(14)13-17-11-20(25)18(12-19(17)24)15(2)22-26-27-23(30)28(22)3/h4-8,11-12,14-15,21H,9-10,13H2,1-3H3,(H,27,30)/t14-,15?,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 476.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121432458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).