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

C21H21FN4OS2 — CID 168908813

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

(5S)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908813) has the molecular formula C21H21FN4OS2 and a molecular weight of 428.56 g/mol. Its IUPAC name is (5S)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

• Compound Name: (5S)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
• PubChem CID: 168908813
• Molecular Formula: C21H21FN4OS2
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.11
• IUPAC Name: (5S)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
• SMILES: Cc1cc([C@H]2CONC(c3c(Sc4cccc(F)c4)nnc(C)c3C)=N2)c(C)s1
• InChI: InChI=1S/C21H21FN4OS2/c1-11-8-17(14(4)28-11)18-10-27-26-20(23-18)19-12(2)13(3)24-25-21(19)29-16-7-5-6-15(22)9-16/h5-9,18H,10H2,1-4H3,(H,23,26)/t18-/m1/s1
• InChIKey: CJRCQEDNZIDUOI-GOSISDBHSA-N
• XLogP: 5.08
• TPSA: 59.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908813) is (5S)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.

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

The canonical SMILES for (5S)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1cc([C@H]2CONC(c3c(Sc4cccc(F)c4)nnc(C)c3C)=N2)c(C)s1.

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

The InChIKey is CJRCQEDNZIDUOI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN4OS2/c1-11-8-17(14(4)28-11)18-10-27-26-20(23-18)19-12(2)13(3)24-25-21(19)29-16-7-5-6-15(22)9-16/h5-9,18H,10H2,1-4H3,(H,23,26)/t18-/m1/s1.

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

(5S)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 428.56 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2,5-dimethylthiophen-3-yl)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).