N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide

C29H36N4O4S — CID 98142628

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 98142628) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
• PubChem CID: 98142628
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1OC
• InChI: InChI=1S/C29H36N4O4S/c1-21(31-29(35)28(34)30-14-13-22-11-12-24(36-2)25(20-22)37-3)27(26-10-7-19-38-26)33-17-15-32(16-18-33)23-8-5-4-6-9-23/h4-12,19-21,27H,13-18H2,1-3H3,(H,30,34)(H,31,35)/t21-,27-/m1/s1
• InChIKey: YKKLJSUXZMODEZ-JIPXPUAJSA-N
• XLogP: 3.49
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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 N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide (CID 98142628) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide is COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?

The InChIKey is YKKLJSUXZMODEZ-JIPXPUAJSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-21(31-29(35)28(34)30-14-13-22-11-12-24(36-2)25(20-22)37-3)27(26-10-7-19-38-26)33-17-15-32(16-18-33)23-8-5-4-6-9-23/h4-12,19-21,27H,13-18H2,1-3H3,(H,30,34)(H,31,35)/t21-,27-/m1/s1.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide has a molecular weight of 536.70 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 98142628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).