5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

C21H19F3N6O4S — CID 155003905

IUPAC5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCc1cnc(COc2cnc(/C(F)=C/c3cc(F)c(F)c(C4CS(=O)(=O)N(C)C(N)=N4)c3)cn2)o1
InChIInChI=1S/C21H19F3N6O4S/c1-11-6-27-19(34-11)9-33-18-8-26-16(7-28-18)14(22)4-12-3-13(20(24)15(23)5-12)17-10-35(31,32)30(2)21(25)29-17/h3-8,17H,9-10H2,1-2H3,(H2,25,29)/b14-4-
InChIKeyMVXMPXIZBNVYJD-CPSFFCFKSA-N
MW508.48 g/mol
LogP2.73
Rot. Bonds6

About 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine

5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (PubChem CID 155003905) has the molecular formula C21H19F3N6O4S and a molecular weight of 508.48 g/mol. Its IUPAC name is 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
PubChem CID155003905
Molecular FormulaC21H19F3N6O4S
Molecular Weight508.48 g/mol
Exact Mass508.11
IUPAC Name5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
SMILESCc1cnc(COc2cnc(/C(F)=C/c3cc(F)c(F)c(C4CS(=O)(=O)N(C)C(N)=N4)c3)cn2)o1
InChIInChI=1S/C21H19F3N6O4S/c1-11-6-27-19(34-11)9-33-18-8-26-16(7-28-18)14(22)4-12-3-13(20(24)15(23)5-12)17-10-35(31,32)30(2)21(25)29-17/h3-8,17H,9-10H2,1-2H3,(H2,25,29)/b14-4-
InChIKeyMVXMPXIZBNVYJD-CPSFFCFKSA-N
XLogP2.73
TPSA136.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine (CID 155003905) is 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is Cc1cnc(COc2cnc(/C(F)=C/c3cc(F)c(F)c(C4CS(=O)(=O)N(C)C(N)=N4)c3)cn2)o1.
What is the InChIKey of 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
The InChIKey is MVXMPXIZBNVYJD-CPSFFCFKSA-N. The full InChI is InChI=1S/C21H19F3N6O4S/c1-11-6-27-19(34-11)9-33-18-8-26-16(7-28-18)14(22)4-12-3-13(20(24)15(23)5-12)17-10-35(31,32)30(2)21(25)29-17/h3-8,17H,9-10H2,1-2H3,(H2,25,29)/b14-4-.
What are the key properties of 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine?
5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine has a molecular weight of 508.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 155003905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).