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

C21H20ClFN4OS2 — CID 168908753

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

3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908753) has the molecular formula C21H20ClFN4OS2 and a molecular weight of 463.00 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

• Compound Name: 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
• PubChem CID: 168908753
• Molecular Formula: C21H20ClFN4OS2
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.08
• IUPAC Name: 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
• SMILES: Cc1cc(C2CONC(c3c(Sc4ccc(F)c(Cl)c4)nnc(C)c3C)=N2)c(C)s1
• InChI: InChI=1S/C21H20ClFN4OS2/c1-10-7-15(13(4)29-10)18-9-28-27-20(24-18)19-11(2)12(3)25-26-21(19)30-14-5-6-17(23)16(22)8-14/h5-8,18H,9H2,1-4H3,(H,24,27)
• InChIKey: YZLRDNKVBCTWNE-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 59.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?

The IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908753) is 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?

The canonical SMILES for 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1cc(C2CONC(c3c(Sc4ccc(F)c(Cl)c4)nnc(C)c3C)=N2)c(C)s1.

What is the InChIKey of 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?

The InChIKey is YZLRDNKVBCTWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4OS2/c1-10-7-15(13(4)29-10)18-9-28-27-20(24-18)19-11(2)12(3)25-26-21(19)30-14-5-6-17(23)16(22)8-14/h5-8,18H,9H2,1-4H3,(H,24,27).

What are the key properties of 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?

3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 463.00 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).