3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid

C18H22N2O2S — CID 122032905

IUPAC3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(c1ccsc1)N1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C18H22N2O2S/c1-14(17-5-10-23-13-17)20-8-6-19(7-9-20)12-15-3-2-4-16(11-15)18(21)22/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,22)
InChIKeyZAFPMXIKQPMEBP-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.33
Rot. Bonds5

About 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122032905) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122032905
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(c1ccsc1)N1CCN(Cc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C18H22N2O2S/c1-14(17-5-10-23-13-17)20-8-6-19(7-9-20)12-15-3-2-4-16(11-15)18(21)22/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,22)
InChIKeyZAFPMXIKQPMEBP-UHFFFAOYSA-N
XLogP3.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[(1-thiophen-3-ylethylcarbamoylamino)methyl]benzoic acid
CID 62844610
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
2-[4-(1-phenylethyl)piperazin-1-yl]-1-thiophen-3-ylethanone
CID 59382020
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
1-[(2-methyltetrazol-5-yl)methyl]-4-[(1R)-1-thiophen-3-ylethyl]piperazine
CID 124625428
5-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 75508189
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid (CID 122032905) is 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid is CC(c1ccsc1)N1CCN(Cc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is ZAFPMXIKQPMEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14(17-5-10-23-13-17)20-8-6-19(7-9-20)12-15-3-2-4-16(11-15)18(21)22/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,22).
What are the key properties of 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 330.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122032905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).