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

C28H34N4O3S — CID 42752775

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide (PubChem CID 42752775) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide
• PubChem CID: 42752775
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)Cc3cccs3)cc2C(=O)NCC(C)C)CC1
• InChI: InChI=1S/C28H34N4O3S/c1-20(2)19-29-28(34)23-17-21(30-27(33)18-22-7-6-16-36-22)10-11-24(23)31-12-14-32(15-13-31)25-8-4-5-9-26(25)35-3/h4-11,16-17,20H,12-15,18-19H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: UMMJRZSKUUBYEQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• 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	4.65
H-Bond Donors ≤ 5	2
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 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide?

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide (CID 42752775) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide.

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

The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)Cc3cccs3)cc2C(=O)NCC(C)C)CC1.

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

The InChIKey is UMMJRZSKUUBYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-20(2)19-29-28(34)23-17-21(30-27(33)18-22-7-6-16-36-22)10-11-24(23)31-12-14-32(15-13-31)25-8-4-5-9-26(25)35-3/h4-11,16-17,20H,12-15,18-19H2,1-3H3,(H,29,34)(H,30,33).

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide has a molecular weight of 506.67 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)-5-[(2-thiophen-2-ylacetyl)amino]benzamide is sourced from PubChem (CID 42752775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).