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

C22H25F2N3O3S — CID 51351916

IUPAC1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]-2,2-dimethylpropan-1-one
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C(=O)C(C)(C)C)cc2)S1(=O)=O
InChIInChI=1S/C22H25F2N3O3S/c1-21(2,3)18(28)13-6-8-14(9-7-13)19-22(4,16-12-15(23)10-11-17(16)24)26-20(25)27(5)31(19,29)30/h6-12,19H,1-5H3,(H2,25,26)/t19-,22-/m1/s1
InChIKeySXUIIPIEEMFTHP-DENIHFKCSA-N
MW449.52 g/mol
LogP3.74
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]phenyl]-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]phenyl]-2,2-dimethylpropan-1-one (PubChem CID 51351916) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 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]phenyl]-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]phenyl]-2,2-dimethylpropan-1-one
PubChem CID51351916
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC Name1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]-2,2-dimethylpropan-1-one
SMILESCN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C(=O)C(C)(C)C)cc2)S1(=O)=O
InChIInChI=1S/C22H25F2N3O3S/c1-21(2,3)18(28)13-6-8-14(9-7-13)19-22(4,16-12-15(23)10-11-17(16)24)26-20(25)27(5)31(19,29)30/h6-12,19H,1-5H3,(H2,25,26)/t19-,22-/m1/s1
InChIKeySXUIIPIEEMFTHP-DENIHFKCSA-N
XLogP3.74
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.74
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]phenyl]-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]phenyl]-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]phenyl]-2,2-dimethylpropan-1-one (CID 51351916) is 1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]-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]phenyl]-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]phenyl]-2,2-dimethylpropan-1-one is CN1C(N)=N[C@](C)(c2cc(F)ccc2F)[C@@H](c2ccc(C(=O)C(C)(C)C)cc2)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]phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is SXUIIPIEEMFTHP-DENIHFKCSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-21(2,3)18(28)13-6-8-14(9-7-13)19-22(4,16-12-15(23)10-11-17(16)24)26-20(25)27(5)31(19,29)30/h6-12,19H,1-5H3,(H2,25,26)/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]phenyl]-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]phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 449.52 g/mol, XLogP of 3.74, 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]phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 51351916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).