3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid

C12H18N2O2S — CID 43397030

IUPAC3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2cccs2)CC1
InChIInChI=1S/C12H18N2O2S/c15-12(16)3-4-13-5-7-14(8-6-13)10-11-2-1-9-17-11/h1-2,9H,3-8,10H2,(H,15,16)
InChIKeyNMOCLHFBGHMZJS-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.34
Rot. Bonds5

About 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid

3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid (PubChem CID 43397030) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
PubChem CID43397030
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2cccs2)CC1
InChIInChI=1S/C12H18N2O2S/c15-12(16)3-4-13-5-7-14(8-6-13)10-11-2-1-9-17-11/h1-2,9H,3-8,10H2,(H,15,16)
InChIKeyNMOCLHFBGHMZJS-UHFFFAOYSA-N
XLogP1.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61190024
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812
4-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzamide
CID 34709804
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 78808495
N-methyl-N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 78808493

Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid (CID 43397030) is 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(Cc2cccs2)CC1.
What is the InChIKey of 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid?
The InChIKey is NMOCLHFBGHMZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c15-12(16)3-4-13-5-7-14(8-6-13)10-11-2-1-9-17-11/h1-2,9H,3-8,10H2,(H,15,16).
What are the key properties of 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid?
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid has a molecular weight of 254.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43397030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).