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

C19H18F2N4O4S — CID 135125119

IUPAC(5R)-5-[5-[(Z)-2-([1,3]dioxolo[4,5-c]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)c3cc4c(cn3)OCO4)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H18F2N4O4S/c1-19(9-30(26,27)25(2)18(22)24-19)12-5-11(3-4-13(12)20)6-14(21)15-7-16-17(8-23-15)29-10-28-16/h3-8H,9-10H2,1-2H3,(H2,22,24)/b14-6-/t19-/m0/s1
InChIKeyDFZLSFLDVAUKRW-COXIKBTRSA-N
MW436.44 g/mol
LogP2.22
Rot. Bonds3

About (5R)-5-[5-[(Z)-2-([1,3]dioxolo[4,5-c]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-([1,3]dioxolo[4,5-c]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135125119) has the molecular formula C19H18F2N4O4S and a molecular weight of 436.44 g/mol. Its IUPAC name is (5R)-5-[5-[(Z)-2-([1,3]dioxolo[4,5-c]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-([1,3]dioxolo[4,5-c]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135125119
Molecular FormulaC19H18F2N4O4S
Molecular Weight436.44 g/mol
Exact Mass436.10
IUPAC Name(5R)-5-[5-[(Z)-2-([1,3]dioxolo[4,5-c]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)c3cc4c(cn3)OCO4)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H18F2N4O4S/c1-19(9-30(26,27)25(2)18(22)24-19)12-5-11(3-4-13(12)20)6-14(21)15-7-16-17(8-23-15)29-10-28-16/h3-8H,9-10H2,1-2H3,(H2,22,24)/b14-6-/t19-/m0/s1
InChIKeyDFZLSFLDVAUKRW-COXIKBTRSA-N
XLogP2.22
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[5-[(Z)-2-([1,3]dioxolo[4,5-c]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

(6S)-6-[5-(2,2-difluoro-[1,3]dioxolo[4,5-c]pyridin-6-yl)-2-fluorophenyl]-6-(fluoromethyl)-3-methyl-4,5-dihydro-3H-pyridin-2-amine
CID 168269192
(2S,5R)-2-[5-(2,2-difluoro-[1,3]dioxolo[4,5-c]pyridin-6-yl)-2-fluorophenyl]-2,5-dimethyl-5-(trifluoromethylsulfonyl)-3,4-dihydropyridin-6-amine
CID 168278825
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
N'-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-N,5-dimethoxypyridine-2-carboximidamide
CID 76284385
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]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135125778
(3R)-3-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125883
3-[5-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125884

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(Z)-2-([1,3]dioxolo[4,5-c]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-([1,3]dioxolo[4,5-c]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135125119) is (5R)-5-[5-[(Z)-2-([1,3]dioxolo[4,5-c]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-([1,3]dioxolo[4,5-c]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-([1,3]dioxolo[4,5-c]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)c3cc4c(cn3)OCO4)ccc2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[5-[(Z)-2-([1,3]dioxolo[4,5-c]pyridin-6-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is DFZLSFLDVAUKRW-COXIKBTRSA-N. The full InChI is InChI=1S/C19H18F2N4O4S/c1-19(9-30(26,27)25(2)18(22)24-19)12-5-11(3-4-13(12)20)6-14(21)15-7-16-17(8-23-15)29-10-28-16/h3-8H,9-10H2,1-2H3,(H2,22,24)/b14-6-/t19-/m0/s1.
What are the key properties of (5R)-5-[5-[(Z)-2-([1,3]dioxolo[4,5-c]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-([1,3]dioxolo[4,5-c]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 436.44 g/mol, XLogP of 2.22, 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-([1,3]dioxolo[4,5-c]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 135125119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).