2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile

C24H24N6O5S — CID 118978892

About 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978892) has the molecular formula C24H24N6O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118978892
• Molecular Formula: C24H24N6O5S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.15
• IUPAC Name: 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CS(=O)(=O)c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)n2)cc1
• InChI: InChI=1S/C24H24N6O5S/c1-36(33,34)20-5-3-18(4-6-20)28-24-27-15-26-23(29-24)16-2-7-21(17(12-16)13-25)35-19-8-10-30(11-9-19)22(32)14-31/h2-7,12,15,19,31H,8-11,14H2,1H3,(H,26,27,28,29)
• InChIKey: BKPUHGLQZAVNHO-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 158.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile (CID 118978892) is 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile is CS(=O)(=O)c1ccc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)CO)CC4)c(C#N)c3)n2)cc1.

What is the InChIKey of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is BKPUHGLQZAVNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5S/c1-36(33,34)20-5-3-18(4-6-20)28-24-27-15-26-23(29-24)16-2-7-21(17(12-16)13-25)35-19-8-10-30(11-9-19)22(32)14-31/h2-7,12,15,19,31H,8-11,14H2,1H3,(H,26,27,28,29).

What are the key properties of 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile?

2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 508.56 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118978892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).