N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

C25H32N8O5S — CID 22488388

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22488388) has the molecular formula C25H32N8O5S and a molecular weight of 556.65 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
• PubChem CID: 22488388
• Molecular Formula: C25H32N8O5S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.22
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
• SMILES: Cc1cc(N2CCN(S(=O)(=O)N(C)C)CC2CC(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
• InChI: InChI=1S/C25H32N8O5S/c1-18-12-23(29-25(28-18)31-9-8-26-16-31)33-11-10-32(39(35,36)30(2)3)15-20(33)14-24(34)27-7-6-19-4-5-21-22(13-19)38-17-37-21/h4-5,8-9,12-13,16,20H,6-7,10-11,14-15,17H2,1-3H3,(H,27,34)
• InChIKey: ZXOYCORAUIYIQO-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 135.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22488388) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is Cc1cc(N2CCN(S(=O)(=O)N(C)C)CC2CC(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.

What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

The InChIKey is ZXOYCORAUIYIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O5S/c1-18-12-23(29-25(28-18)31-9-8-26-16-31)33-11-10-32(39(35,36)30(2)3)15-20(33)14-24(34)27-7-6-19-4-5-21-22(13-19)38-17-37-21/h4-5,8-9,12-13,16,20H,6-7,10-11,14-15,17H2,1-3H3,(H,27,34).

What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 556.65 g/mol, XLogP of 0.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).