3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid

C15H24N2O2S — CID 65053856

IUPAC3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid
SMILESCCc1ccc(C(C)N2CCN(CCC(=O)O)CC2)s1
InChIInChI=1S/C15H24N2O2S/c1-3-13-4-5-14(20-13)12(2)17-10-8-16(9-11-17)7-6-15(18)19/h4-5,12H,3,6-11H2,1-2H3,(H,18,19)
InChIKeyCCAMLXGCYFTNOG-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.46
Rot. Bonds6

About 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid

3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 65053856) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid
PubChem CID65053856
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid
SMILESCCc1ccc(C(C)N2CCN(CCC(=O)O)CC2)s1
InChIInChI=1S/C15H24N2O2S/c1-3-13-4-5-14(20-13)12(2)17-10-8-16(9-11-17)7-6-15(18)19/h4-5,12H,3,6-11H2,1-2H3,(H,18,19)
InChIKeyCCAMLXGCYFTNOG-UHFFFAOYSA-N
XLogP2.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064663
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65055428
3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 65055236
N-[[1-[1-(5-ethylthiophen-2-yl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80550991
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65053931
3-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propanoic acid
CID 65055622
2-[4-[1-(5-ethylthiophen-2-yl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66422373
1-[1-(5-ethylthiophen-2-yl)ethyl]pyrrolidin-3-amine
CID 62069492
1-[1-(5-ethylthiophen-2-yl)ethyl]-3,5-dimethylpiperazine
CID 63863302
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
3-[1-(5-ethylthiophen-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61333174
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid (CID 65053856) is 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid is CCc1ccc(C(C)N2CCN(CCC(=O)O)CC2)s1.
What is the InChIKey of 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is CCAMLXGCYFTNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-3-13-4-5-14(20-13)12(2)17-10-8-16(9-11-17)7-6-15(18)19/h4-5,12H,3,6-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid?
3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 296.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65053856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).