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

C16H31N5O4S — CID 108517869

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

2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide (PubChem CID 108517869) has the molecular formula C16H31N5O4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
• PubChem CID: 108517869
• Molecular Formula: C16H31N5O4S
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.21
• IUPAC Name: 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
• SMILES: CN(C)CCN(C(=O)C(=O)N1CCN(CCN)CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H31N5O4S/c1-18(2)6-11-21(14-3-12-26(24,25)13-14)16(23)15(22)20-9-7-19(5-4-17)8-10-20/h14H,3-13,17H2,1-2H3
• InChIKey: PMEOMJCPNRPAAF-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 107.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	1
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 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide?

The IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide (CID 108517869) is 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide.

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

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

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

The InChIKey is PMEOMJCPNRPAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O4S/c1-18(2)6-11-21(14-3-12-26(24,25)13-14)16(23)15(22)20-9-7-19(5-4-17)8-10-20/h14H,3-13,17H2,1-2H3.

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

2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide has a molecular weight of 389.52 g/mol, XLogP of -2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide is sourced from PubChem (CID 108517869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).