N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide

C24H29N7O5S — CID 54000548

About N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide (PubChem CID 54000548) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide
• PubChem CID: 54000548
• Molecular Formula: C24H29N7O5S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.20
• IUPAC Name: N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide
• SMILES: CS(=O)(=O)N1CCN(c2ccnc(-n3ccnc3)n2)CC1CC(=O)NCCC1COc2ccccc2O1
• InChI: InChI=1S/C24H29N7O5S/c1-37(33,34)31-13-12-29(22-7-9-27-24(28-22)30-11-10-25-17-30)15-18(31)14-23(32)26-8-6-19-16-35-20-4-2-3-5-21(20)36-19/h2-5,7,9-11,17-19H,6,8,12-16H2,1H3,(H,26,32)
• InChIKey: KLGQKOREVVTYMR-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide?

The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide (CID 54000548) is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide.

What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide?

The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide is CS(=O)(=O)N1CCN(c2ccnc(-n3ccnc3)n2)CC1CC(=O)NCCC1COc2ccccc2O1.

What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide?

The InChIKey is KLGQKOREVVTYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c1-37(33,34)31-13-12-29(22-7-9-27-24(28-22)30-11-10-25-17-30)15-18(31)14-23(32)26-8-6-19-16-35-20-4-2-3-5-21(20)36-19/h2-5,7,9-11,17-19H,6,8,12-16H2,1H3,(H,26,32).

What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide?

N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide has a molecular weight of 527.61 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]acetamide is sourced from PubChem (CID 54000548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).