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

C21H22F2N4O3S — CID 137123649

IUPAC3-[[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
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(Cc2n[nH]c(=O)[nH]2)cc1F
InChIInChI=1S/C21H22F2N4O3S/c1-13-7-8-19(14-5-3-2-4-6-14)31(29,30)27(13)12-16-10-17(22)15(9-18(16)23)11-20-24-21(28)26-25-20/h2-6,9-10,13,19H,7-8,11-12H2,1H3,(H2,24,25,26,28)/t13-,19+/m0/s1
InChIKeyJTWGAIFLJTVRFQ-ORAYPTAESA-N
MW448.50 g/mol
LogP3.02
Rot. Bonds5

About 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

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 (PubChem CID 137123649) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID137123649
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name3-[[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
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(Cc2n[nH]c(=O)[nH]2)cc1F
InChIInChI=1S/C21H22F2N4O3S/c1-13-7-8-19(14-5-3-2-4-6-14)31(29,30)27(13)12-16-10-17(22)15(9-18(16)23)11-20-24-21(28)26-25-20/h2-6,9-10,13,19H,7-8,11-12H2,1H3,(H2,24,25,26,28)/t13-,19+/m0/s1
InChIKeyJTWGAIFLJTVRFQ-ORAYPTAESA-N
XLogP3.02
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.02
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]methyl]-1,4-dihydro-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
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
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
(3S,6S)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
CID 137123647
(3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
CID 137123648
3-[[4-[(1,1-Dioxothiazinan-2-yl)methyl]-2,5-difluorophenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 145101788
N-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-N-propylmethanesulfonamide
CID 145101803
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

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]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(Cc2n[nH]c(=O)[nH]2)cc1F.
What is the InChIKey of 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?
The InChIKey is JTWGAIFLJTVRFQ-ORAYPTAESA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-13-7-8-19(14-5-3-2-4-6-14)31(29,30)27(13)12-16-10-17(22)15(9-18(16)23)11-20-24-21(28)26-25-20/h2-6,9-10,13,19H,7-8,11-12H2,1H3,(H2,24,25,26,28)/t13-,19+/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]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
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 has a molecular weight of 448.50 g/mol, XLogP of 3.02, 5 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]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137123649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).