(3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C14H18F2N2O3S — CID 131953983

IUPAC(3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOC[C@@]1(C)C(N)=N[C@](C)(c2cc(F)ccc2F)CS1(=O)=O
InChIInChI=1S/C14H18F2N2O3S/c1-13(10-6-9(15)4-5-11(10)16)8-22(19,20)14(2,7-21-3)12(17)18-13/h4-6H,7-8H2,1-3H3,(H2,17,18)/t13-,14-/m0/s1
InChIKeyNSBQDVJYIQYEEC-KBPBESRZSA-N
MW332.37 g/mol
LogP1.37
Rot. Bonds3

About (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 131953983) has the molecular formula C14H18F2N2O3S and a molecular weight of 332.37 g/mol. Its IUPAC name is (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID131953983
Molecular FormulaC14H18F2N2O3S
Molecular Weight332.37 g/mol
Exact Mass332.10
IUPAC Name(3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOC[C@@]1(C)C(N)=N[C@](C)(c2cc(F)ccc2F)CS1(=O)=O
InChIInChI=1S/C14H18F2N2O3S/c1-13(10-6-9(15)4-5-11(10)16)8-22(19,20)14(2,7-21-3)12(17)18-13/h4-6H,7-8H2,1-3H3,(H2,17,18)/t13-,14-/m0/s1
InChIKeyNSBQDVJYIQYEEC-KBPBESRZSA-N
XLogP1.37
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S)-4-(2,4-difluorophenyl)-5-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 118732788
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
CID 89095299
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095402
US11021493, Example 278
CID 135126444
US11021493, Example 277
CID 154601223
(4S,5R)-4-(2,4-difluorophenyl)-5-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 118732789
US9499502, Table A: Entry 11
CID 89095185
(3R,6R)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095408
US9499502, Table A: Entry 14
CID 89095533
(3R,6S)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 131953982
(2S,5R)-5-ethylsulfonyl-2-(fluoromethyl)-2-(2-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-amine
CID 159467217
(8R)-8-(5-bromo-2-fluorophenyl)-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 117868984

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 131953983) is (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is COC[C@@]1(C)C(N)=N[C@](C)(c2cc(F)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is NSBQDVJYIQYEEC-KBPBESRZSA-N. The full InChI is InChI=1S/C14H18F2N2O3S/c1-13(10-6-9(15)4-5-11(10)16)8-22(19,20)14(2,7-21-3)12(17)18-13/h4-6H,7-8H2,1-3H3,(H2,17,18)/t13-,14-/m0/s1.
What are the key properties of (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 332.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2,5-difluorophenyl)-6-(methoxymethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 131953983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).