3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole

C24H30N6O3S — CID 45274323

About 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole

3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole (PubChem CID 45274323) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole
• PubChem CID: 45274323
• Molecular Formula: C24H30N6O3S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.21
• IUPAC Name: 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole
• SMILES: CCc1ccc(N2CCC(Cc3noc(-c4ccc5c(c4)CCN(S(C)(=O)=O)C5)n3)CC2)nn1
• InChI: InChI=1S/C24H30N6O3S/c1-3-21-6-7-23(27-26-21)29-11-8-17(9-12-29)14-22-25-24(33-28-22)19-4-5-20-16-30(34(2,31)32)13-10-18(20)15-19/h4-7,15,17H,3,8-14,16H2,1-2H3
• InChIKey: GIRRMFOZHIWKFR-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 105.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole?

The IUPAC name of 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole (CID 45274323) is 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole is CCc1ccc(N2CCC(Cc3noc(-c4ccc5c(c4)CCN(S(C)(=O)=O)C5)n3)CC2)nn1.

What is the InChIKey of 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole?

The InChIKey is GIRRMFOZHIWKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-3-21-6-7-23(27-26-21)29-11-8-17(9-12-29)14-22-25-24(33-28-22)19-4-5-20-16-30(34(2,31)32)13-10-18(20)15-19/h4-7,15,17H,3,8-14,16H2,1-2H3.

What are the key properties of 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole?

3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole has a molecular weight of 482.61 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(6-ethylpyridazin-3-yl)piperidin-4-yl]methyl]-5-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 45274323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).