(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C22H27F2N3O3S — CID 51351918

IUPAC(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOCC(C)(C)c1ccc([C@@H]2[C@@](C)(c3cc(F)ccc3F)N=C(N)N(C)S2(=O)=O)cc1
InChIInChI=1S/C22H27F2N3O3S/c1-21(2,13-30-5)15-8-6-14(7-9-15)19-22(3,17-12-16(23)10-11-18(17)24)26-20(25)27(4)31(19,28)29/h6-12,19H,13H2,1-5H3,(H2,25,26)/t19-,22-/m1/s1
InChIKeySOKBPXIDHGIRAY-DENIHFKCSA-N
MW451.54 g/mol
LogP3.44
Rot. Bonds5

About (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51351918) has the molecular formula C22H27F2N3O3S and a molecular weight of 451.54 g/mol. Its IUPAC name is (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID51351918
Molecular FormulaC22H27F2N3O3S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOCC(C)(C)c1ccc([C@@H]2[C@@](C)(c3cc(F)ccc3F)N=C(N)N(C)S2(=O)=O)cc1
InChIInChI=1S/C22H27F2N3O3S/c1-21(2,13-30-5)15-8-6-14(7-9-15)19-22(3,17-12-16(23)10-11-18(17)24)26-20(25)27(4)31(19,28)29/h6-12,19H,13H2,1-5H3,(H2,25,26)/t19-,22-/m1/s1
InChIKeySOKBPXIDHGIRAY-DENIHFKCSA-N
XLogP3.44
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51351917
(5R,6R)-5-(2,4-difluorophenyl)-6-[4-(1-ethoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 51352469
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
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 51351919
(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
CID 51352473
(5R,6R)-5-(5-bromo-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
CID 51352080
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
(5R,6S)-5-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-6-(4-prop-1-en-2-ylphenyl)-6H-1,2,4-thiadiazine-3,5-diamine
CID 66581203
tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77455158
(4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
CID 71467455
(5S,6S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6-phenyl-6H-1,2,4-thiadiazin-3-amine
CID 51352287

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 51351918) is (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is COCC(C)(C)c1ccc([C@@H]2[C@@](C)(c3cc(F)ccc3F)N=C(N)N(C)S2(=O)=O)cc1.
What is the InChIKey of (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is SOKBPXIDHGIRAY-DENIHFKCSA-N. The full InChI is InChI=1S/C22H27F2N3O3S/c1-21(2,13-30-5)15-8-6-14(7-9-15)19-22(3,17-12-16(23)10-11-18(17)24)26-20(25)27(4)31(19,28)29/h6-12,19H,13H2,1-5H3,(H2,25,26)/t19-,22-/m1/s1.
What are the key properties of (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 451.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-(2,5-difluorophenyl)-6-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51351918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).