2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide

C34H36N4O3S — CID 4545099

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide (PubChem CID 4545099) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide
• PubChem CID: 4545099
• Molecular Formula: C34H36N4O3S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.25
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)NC(C)c2ccccc2)CC1
• InChI: InChI=1S/C34H36N4O3S/c1-25(26-11-5-3-6-12-26)35-34(40)29-23-27(36-33(39)24-42-28-13-7-4-8-14-28)17-18-30(29)37-19-21-38(22-20-37)31-15-9-10-16-32(31)41-2/h3-18,23,25H,19-22,24H2,1-2H3,(H,35,40)(H,36,39)
• InChIKey: OBYYWYXRTCKGTK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	6.24
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-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide?

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide (CID 4545099) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide.

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

The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2C(=O)NC(C)c2ccccc2)CC1.

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

The InChIKey is OBYYWYXRTCKGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3S/c1-25(26-11-5-3-6-12-26)35-34(40)29-23-27(36-33(39)24-42-28-13-7-4-8-14-28)17-18-30(29)37-19-21-38(22-20-37)31-15-9-10-16-32(31)41-2/h3-18,23,25H,19-22,24H2,1-2H3,(H,35,40)(H,36,39).

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

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide has a molecular weight of 580.75 g/mol, XLogP of 6.24, 10 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-(1-phenylethyl)-5-[(2-phenylsulfanylacetyl)amino]benzamide is sourced from PubChem (CID 4545099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).