(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C20H20F2N4O4S — CID 135125923

IUPAC(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc4c(n3)OCCO4)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H20F2N4O4S/c1-20(11-31(27,28)26(2)19(23)25-20)13-9-12(3-4-14(13)21)10-15(22)16-5-6-17-18(24-16)30-8-7-29-17/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,25)/b15-10-/t20-/m0/s1
InChIKeyVBTANQYCRRGBKE-ZRGSNEMSSA-N
MW450.47 g/mol
LogP2.26
Rot. Bonds3

About (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135125923) has the molecular formula C20H20F2N4O4S and a molecular weight of 450.47 g/mol. Its IUPAC name is (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135125923
Molecular FormulaC20H20F2N4O4S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc4c(n3)OCCO4)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H20F2N4O4S/c1-20(11-31(27,28)26(2)19(23)25-20)13-9-12(3-4-14(13)21)10-15(22)16-5-6-17-18(24-16)30-8-7-29-17/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,25)/b15-10-/t20-/m0/s1
InChIKeyVBTANQYCRRGBKE-ZRGSNEMSSA-N
XLogP2.26
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

US10604534, Example 13
CID 130302449
US11021493, Example 213
CID 135125147
US11021493, Example 258
CID 135125159
US11021493, Example 187
CID 135125777
US11021493, Example 239
CID 135125928
US11021493, Example 214
CID 135126327
US10604534, Example 16
CID 137462309
US10604534, Example 18
CID 137474684
US11021493, Example 215
CID 135125166
(5R)-5-[2-fluoro-5-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 68111579
5-[2-fluoro-5-[2-fluoro-2-[5-(trifluoromethoxy)-2-pyridinyl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135125162
5-[5-[2-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-6,6-difluoro-2,2,5-trimethyl-1,1-dioxo-1,4-thiazin-3-amine
CID 135125167

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135125923) is (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc4c(n3)OCCO4)ccc2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is VBTANQYCRRGBKE-ZRGSNEMSSA-N. The full InChI is InChI=1S/C20H20F2N4O4S/c1-20(11-31(27,28)26(2)19(23)25-20)13-9-12(3-4-14(13)21)10-15(22)16-5-6-17-18(24-16)30-8-7-29-17/h3-6,9-10H,7-8,11H2,1-2H3,(H2,23,25)/b15-10-/t20-/m0/s1.
What are the key properties of (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 450.47 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135125923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).