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

C30H36N4O3S — CID 1066326

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

N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide (PubChem CID 1066326) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide.

Molecular Properties

• Compound Name: N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
• PubChem CID: 1066326
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
• SMILES: CCN(CC)C(=O)c1cc(NC(=O)CSc2ccccc2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C30H36N4O3S/c1-4-32(5-2)30(36)25-21-23(31-29(35)22-38-24-11-7-6-8-12-24)15-16-26(25)33-17-19-34(20-18-33)27-13-9-10-14-28(27)37-3/h6-16,21H,4-5,17-20,22H2,1-3H3,(H,31,35)
• InChIKey: OWEXFSRILNUPRR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	5.23
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-phenylsulfanylacetyl)amino]benzamide?

The IUPAC name of N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide (CID 1066326) is N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide.

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

The canonical SMILES for N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide is CCN(CC)C(=O)c1cc(NC(=O)CSc2ccccc2)ccc1N1CCN(c2ccccc2OC)CC1.

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

The InChIKey is OWEXFSRILNUPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-4-32(5-2)30(36)25-21-23(31-29(35)22-38-24-11-7-6-8-12-24)15-16-26(25)33-17-19-34(20-18-33)27-13-9-10-14-28(27)37-3/h6-16,21H,4-5,17-20,22H2,1-3H3,(H,31,35).

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

N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide has a molecular weight of 532.71 g/mol, XLogP of 5.23, 10 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-phenylsulfanylacetyl)amino]benzamide is sourced from PubChem (CID 1066326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).