1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one

C22H24F3N3O3S — CID 51351915

IUPAC1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C(=O)C(C)(C)C)c(F)c2)S1(=O)=O
InChIInChI=1S/C22H24F3N3O3S/c1-21(2,3)18(29)14-8-6-12(10-17(14)25)19-22(4,15-11-13(23)7-9-16(15)24)27-20(26)28(5)32(19,30)31/h6-11,19H,1-5H3,(H2,26,27)/t19-,22-/m1/s1
InChIKeyWMLYLRCMMSJLMS-DENIHFKCSA-N
MW467.51 g/mol
LogP3.88
Rot. Bonds3

About 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one

1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one (PubChem CID 51351915) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one
PubChem CID51351915
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C(=O)C(C)(C)C)c(F)c2)S1(=O)=O
InChIInChI=1S/C22H24F3N3O3S/c1-21(2,3)18(29)14-8-6-12(10-17(14)25)19-22(4,15-11-13(23)7-9-16(15)24)27-20(26)28(5)32(19,30)31/h6-11,19H,1-5H3,(H2,26,27)/t19-,22-/m1/s1
InChIKeyWMLYLRCMMSJLMS-DENIHFKCSA-N
XLogP3.88
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one (CID 51351915) is 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one is CN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C(=O)C(C)(C)C)c(F)c2)S1(=O)=O.
What is the InChIKey of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one?
The InChIKey is WMLYLRCMMSJLMS-DENIHFKCSA-N. The full InChI is InChI=1S/C22H24F3N3O3S/c1-21(2,3)18(29)14-8-6-12(10-17(14)25)19-22(4,15-11-13(23)7-9-16(15)24)27-20(26)28(5)32(19,30)31/h6-11,19H,1-5H3,(H2,26,27)/t19-,22-/m1/s1.
What are the key properties of 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one?
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one has a molecular weight of 467.51 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]-2-fluorophenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 51351915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).