3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide

C27H33N5O3S — CID 166381996

About 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 166381996) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
• PubChem CID: 166381996
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
• SMILES: COc1ccccc1N1CCN(CCCNC(=O)Nc2cccc(C(=O)NCc3cccs3)c2)CC1
• InChI: InChI=1S/C27H33N5O3S/c1-35-25-11-3-2-10-24(25)32-16-14-31(15-17-32)13-6-12-28-27(34)30-22-8-4-7-21(19-22)26(33)29-20-23-9-5-18-36-23/h2-5,7-11,18-19H,6,12-17,20H2,1H3,(H,29,33)(H2,28,30,34)
• InChIKey: WLAJYPBKIHRROL-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?

The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide (CID 166381996) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?

The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide is COc1ccccc1N1CCN(CCCNC(=O)Nc2cccc(C(=O)NCc3cccs3)c2)CC1.

What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?

The InChIKey is WLAJYPBKIHRROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-35-25-11-3-2-10-24(25)32-16-14-31(15-17-32)13-6-12-28-27(34)30-22-8-4-7-21(19-22)26(33)29-20-23-9-5-18-36-23/h2-5,7-11,18-19H,6,12-17,20H2,1H3,(H,29,33)(H2,28,30,34).

What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?

3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 507.66 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 166381996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).