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

C22H24F2N4O3S — CID 145101871

IUPAC3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F)c1n[nH]c(=O)n1C
InChIInChI=1S/C22H24F2N4O3S/c1-14(21-25-26-22(29)27(21)2)17-12-18(23)16(11-19(17)24)13-28-10-6-9-20(32(28,30)31)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,20H,6,9-10,13H2,1-2H3,(H,26,29)/t14?,20-/m1/s1
InChIKeyBYXLUUPYCKUWSD-YBMSBYLISA-N
MW462.52 g/mol
LogP3.21
Rot. Bonds5

About 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

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 (PubChem CID 145101871) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID145101871
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]ethyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F)c1n[nH]c(=O)n1C
InChIInChI=1S/C22H24F2N4O3S/c1-14(21-25-26-22(29)27(21)2)17-12-18(23)16(11-19(17)24)13-28-10-6-9-20(32(28,30)31)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,20H,6,9-10,13H2,1-2H3,(H,26,29)/t14?,20-/m1/s1
InChIKeyBYXLUUPYCKUWSD-YBMSBYLISA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F)c1n[nH]c(=O)n1C.
What is the InChIKey of 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?
The InChIKey is BYXLUUPYCKUWSD-YBMSBYLISA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-14(21-25-26-22(29)27(21)2)17-12-18(23)16(11-19(17)24)13-28-10-6-9-20(32(28,30)31)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,20H,6,9-10,13H2,1-2H3,(H,26,29)/t14?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 462.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145101871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).