N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid

C29H34FN3O6S — CID 51355144

About N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid

N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid (PubChem CID 51355144) has the molecular formula C29H34FN3O6S and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid.

Molecular Properties

• Compound Name: N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid
• PubChem CID: 51355144
• Molecular Formula: C29H34FN3O6S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.22
• IUPAC Name: N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid
• SMILES: O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
• InChI: InChI=1S/C27H32FN3O2S.C2H2O4/c28-12-19-33-26-6-2-1-5-25(26)31-17-15-30(16-18-31)14-4-3-13-29-27(32)23-9-7-22(8-10-23)24-11-20-34-21-24;3-1(4)2(5)6/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32);(H,3,4)(H,5,6)
• InChIKey: VPCCKXGCRYZPGQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid?

The IUPAC name of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid (CID 51355144) is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid.

What is the SMILES notation for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid?

The canonical SMILES for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid is O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O.

What is the InChIKey of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid?

The InChIKey is VPCCKXGCRYZPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2S.C2H2O4/c28-12-19-33-26-6-2-1-5-25(26)31-17-15-30(16-18-31)14-4-3-13-29-27(32)23-9-7-22(8-10-23)24-11-20-34-21-24;3-1(4)2(5)6/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32);(H,3,4)(H,5,6).

What are the key properties of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid?

N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid has a molecular weight of 571.67 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid is sourced from PubChem (CID 51355144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).