N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide

C19H28N4O6S — CID 108527228

About N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide

N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 108527228) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
• PubChem CID: 108527228
• Molecular Formula: C19H28N4O6S
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.17
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
• SMILES: CN(C)CCN(C(=O)C(=O)N1CCN(C(=O)c2ccco2)CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H28N4O6S/c1-20(2)6-11-23(15-5-13-30(27,28)14-15)19(26)18(25)22-9-7-21(8-10-22)17(24)16-4-3-12-29-16/h3-4,12,15H,5-11,13-14H2,1-2H3
• InChIKey: FRGJTRKDOXSNQQ-UHFFFAOYSA-N
• XLogP: -0.86
• TPSA: 111.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide (CID 108527228) is N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide is CN(C)CCN(C(=O)C(=O)N1CCN(C(=O)c2ccco2)CC1)C1CCS(=O)(=O)C1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide?

The InChIKey is FRGJTRKDOXSNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-20(2)6-11-23(15-5-13-30(27,28)14-15)19(26)18(25)22-9-7-21(8-10-22)17(24)16-4-3-12-29-16/h3-4,12,15H,5-11,13-14H2,1-2H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide?

N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 440.52 g/mol, XLogP of -0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 108527228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).