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

C21H20ClFN4OS2 — CID 168908738

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

(5R)-3-[3-(3-chloro-2-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908738) has the molecular formula C21H20ClFN4OS2 and a molecular weight of 463.00 g/mol. Its IUPAC name is (5R)-3-[3-(3-chloro-2-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: (5R)-3-[3-(3-chloro-2-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
• PubChem CID: 168908738
• Molecular Formula: C21H20ClFN4OS2
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.08
• IUPAC Name: (5R)-3-[3-(3-chloro-2-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
• SMILES: Cc1cc([C@@H]2CONC(c3c(Sc4cccc(Cl)c4F)nnc(C)c3C)=N2)c(C)s1
• InChI: InChI=1S/C21H20ClFN4OS2/c1-10-8-14(13(4)29-10)16-9-28-27-20(24-16)18-11(2)12(3)25-26-21(18)30-17-7-5-6-15(22)19(17)23/h5-8,16H,9H2,1-4H3,(H,24,27)/t16-/m0/s1
• InChIKey: KBLSVDYVKIKHML-INIZCTEOSA-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 (5R)-3-[3-(3-chloro-2-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 (5R)-3-[3-(3-chloro-2-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908738) is (5R)-3-[3-(3-chloro-2-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 (5R)-3-[3-(3-chloro-2-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 (5R)-3-[3-(3-chloro-2-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1cc([C@@H]2CONC(c3c(Sc4cccc(Cl)c4F)nnc(C)c3C)=N2)c(C)s1.

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

The InChIKey is KBLSVDYVKIKHML-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClFN4OS2/c1-10-8-14(13(4)29-10)16-9-28-27-20(24-16)18-11(2)12(3)25-26-21(18)30-17-7-5-6-15(22)19(17)23/h5-8,16H,9H2,1-4H3,(H,24,27)/t16-/m0/s1.

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

(5R)-3-[3-(3-chloro-2-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 (5R)-3-[3-(3-chloro-2-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 168908738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).