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

C20H19FN4OS2 — CID 168908721

IUPAC(5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4cccc(F)c4)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H19FN4OS2/c1-11-7-8-17(27-11)16-10-26-25-19(22-16)18-12(2)13(3)23-24-20(18)28-15-6-4-5-14(21)9-15/h4-9,16H,10H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyXZYZRVABHSDGAB-MRXNPFEDSA-N
MW414.53 g/mol
LogP4.78
Rot. Bonds4

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

(5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908721) has the molecular formula C20H19FN4OS2 and a molecular weight of 414.53 g/mol. Its IUPAC name is (5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908721
Molecular FormulaC20H19FN4OS2
Molecular Weight414.53 g/mol
Exact Mass414.10
IUPAC Name(5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4cccc(F)c4)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H19FN4OS2/c1-11-7-8-17(27-11)16-10-26-25-19(22-16)18-12(2)13(3)23-24-20(18)28-15-6-4-5-14(21)9-15/h4-9,16H,10H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyXZYZRVABHSDGAB-MRXNPFEDSA-N
XLogP4.78
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908721) is (5R)-3-[3-(3-fluorophenyl)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 (5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc([C@H]2CONC(c3c(Sc4cccc(F)c4)nnc(C)c3C)=N2)s1.
What is the InChIKey of (5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is XZYZRVABHSDGAB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19FN4OS2/c1-11-7-8-17(27-11)16-10-26-25-19(22-16)18-12(2)13(3)23-24-20(18)28-15-6-4-5-14(21)9-15/h4-9,16H,10H2,1-3H3,(H,22,25)/t16-/m1/s1.
What are the key properties of (5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 414.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).