N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide

C28H34N4O3S — CID 1066303

About N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide

N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide (PubChem CID 1066303) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide
• PubChem CID: 1066303
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide
• SMILES: CCN(CC)C(=O)c1cc(NC(=O)Cc2cccs2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C28H34N4O3S/c1-4-30(5-2)28(34)23-19-21(29-27(33)20-22-9-8-18-36-22)12-13-24(23)31-14-16-32(17-15-31)25-10-6-7-11-26(25)35-3/h6-13,18-19H,4-5,14-17,20H2,1-3H3,(H,29,33)
• InChIKey: TZMOPKFRQFXBMI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide?

The IUPAC name of N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide (CID 1066303) is N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide.

What is the SMILES notation for N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide?

The canonical SMILES for N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide is CCN(CC)C(=O)c1cc(NC(=O)Cc2cccs2)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide?

The InChIKey is TZMOPKFRQFXBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-4-30(5-2)28(34)23-19-21(29-27(33)20-22-9-8-18-36-22)12-13-24(23)31-14-16-32(17-15-31)25-10-6-7-11-26(25)35-3/h6-13,18-19H,4-5,14-17,20H2,1-3H3,(H,29,33).

What are the key properties of N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide?

N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide has a molecular weight of 506.67 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide is sourced from PubChem (CID 1066303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).