3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine

C20H18F2N4OS2 — CID 168908846

IUPAC3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(C2CONC(c3c(Sc4ccc(F)c(F)c4)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H18F2N4OS2/c1-10-4-7-17(28-10)16-9-27-26-19(23-16)18-11(2)12(3)24-25-20(18)29-13-5-6-14(21)15(22)8-13/h4-8,16H,9H2,1-3H3,(H,23,26)
InChIKeyWXULJOSHACGQAM-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.92
Rot. Bonds4

About 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine

3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908846) has the molecular formula C20H18F2N4OS2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908846
Molecular FormulaC20H18F2N4OS2
Molecular Weight432.52 g/mol
Exact Mass432.09
IUPAC Name3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc(C2CONC(c3c(Sc4ccc(F)c(F)c4)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H18F2N4OS2/c1-10-4-7-17(28-10)16-9-27-26-19(23-16)18-11(2)12(3)24-25-20(18)29-13-5-6-14(21)15(22)8-13/h4-8,16H,9H2,1-3H3,(H,23,26)
InChIKeyWXULJOSHACGQAM-UHFFFAOYSA-N
XLogP4.92
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908846) is 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc(C2CONC(c3c(Sc4ccc(F)c(F)c4)nnc(C)c3C)=N2)s1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is WXULJOSHACGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS2/c1-10-4-7-17(28-10)16-9-27-26-19(23-16)18-11(2)12(3)24-25-20(18)29-13-5-6-14(21)15(22)8-13/h4-8,16H,9H2,1-3H3,(H,23,26).
What are the key properties of 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 432.52 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).