(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C18H22F3N3O3S — CID 135126373

IUPAC(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)C3CCOCC3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C18H22F3N3O3S/c1-18(10-28(25,26)24(2)17(22)23-18)13-7-11(9-15(20)16(13)21)8-14(19)12-3-5-27-6-4-12/h7-9,12H,3-6,10H2,1-2H3,(H2,22,23)/b14-8-/t18-/m0/s1
InChIKeyLPOHHKYKXSSCQS-PIJNTSGSSA-N
MW417.45 g/mol
LogP2.51
Rot. Bonds3

About (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135126373) has the molecular formula C18H22F3N3O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135126373
Molecular FormulaC18H22F3N3O3S
Molecular Weight417.45 g/mol
Exact Mass417.13
IUPAC Name(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)C3CCOCC3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C18H22F3N3O3S/c1-18(10-28(25,26)24(2)17(22)23-18)13-7-11(9-15(20)16(13)21)8-14(19)12-3-5-27-6-4-12/h7-9,12H,3-6,10H2,1-2H3,(H2,22,23)/b14-8-/t18-/m0/s1
InChIKeyLPOHHKYKXSSCQS-PIJNTSGSSA-N
XLogP2.51
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135126373) is (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)C3CCOCC3)cc(F)c2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is LPOHHKYKXSSCQS-PIJNTSGSSA-N. The full InChI is InChI=1S/C18H22F3N3O3S/c1-18(10-28(25,26)24(2)17(22)23-18)13-7-11(9-15(20)16(13)21)8-14(19)12-3-5-27-6-4-12/h7-9,12H,3-6,10H2,1-2H3,(H2,22,23)/b14-8-/t18-/m0/s1.
What are the key properties of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 417.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-(oxan-4-yl)ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135126373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).