5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid

C25H27N3O4S — CID 50782145

IUPAC5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
SMILESCCOc1ccccc1N1CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)O)c2)CC1
InChIInChI=1S/C25H27N3O4S/c1-2-32-23-8-4-3-7-22(23)28-13-11-27(12-14-28)18-9-10-21(20(16-18)25(30)31)26-24(29)17-19-6-5-15-33-19/h3-10,15-16H,2,11-14,17H2,1H3,(H,26,29)(H,30,31)
InChIKeyBLJGSWCGQPABSA-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.35
Rot. Bonds8

About 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid

5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid (PubChem CID 50782145) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
PubChem CID50782145
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
SMILESCCOc1ccccc1N1CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)O)c2)CC1
InChIInChI=1S/C25H27N3O4S/c1-2-32-23-8-4-3-7-22(23)28-13-11-27(12-14-28)18-9-10-21(20(16-18)25(30)31)26-24(29)17-19-6-5-15-33-19/h3-10,15-16H,2,11-14,17H2,1H3,(H,26,29)(H,30,31)
InChIKeyBLJGSWCGQPABSA-UHFFFAOYSA-N
XLogP4.35
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid with MolForge

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Related Compounds

5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 50782606
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(2-methylpropanoylamino)benzoic acid
CID 50781795
5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 50782780
2-[(3-chlorobenzoyl)amino]-5-[4-(2-ethoxyphenyl)piperazin-1-yl]benzoic acid
CID 50782313
N-[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 110668031
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(propanoylamino)benzoic acid
CID 50782232
5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 1066303
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057985
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 39911925
N-[4-[4-(3-methylphenyl)piperazin-1-yl]phenyl]-2-thiophen-2-ylacetamide
CID 112984453
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The IUPAC name of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid (CID 50782145) is 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid.
What is the SMILES notation for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The canonical SMILES for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid is CCOc1ccccc1N1CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
The InChIKey is BLJGSWCGQPABSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-2-32-23-8-4-3-7-22(23)28-13-11-27(12-14-28)18-9-10-21(20(16-18)25(30)31)26-24(29)17-19-6-5-15-33-19/h3-10,15-16H,2,11-14,17H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid?
5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid has a molecular weight of 465.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid is sourced from PubChem (CID 50782145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).