2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid

C18H21FN2O2S — CID 119134597

IUPAC2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1
InChIInChI=1S/C18H21FN2O2S/c1-13(18(22)23)21-9-7-20(8-10-21)12-16-5-6-17(24-16)14-3-2-4-15(19)11-14/h2-6,11,13H,7-10,12H2,1H3,(H,22,23)
InChIKeyLIKQWLXTICBTLY-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid

2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 119134597) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID119134597
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1
InChIInChI=1S/C18H21FN2O2S/c1-13(18(22)23)21-9-7-20(8-10-21)12-16-5-6-17(24-16)14-3-2-4-15(19)11-14/h2-6,11,13H,7-10,12H2,1H3,(H,22,23)
InChIKeyLIKQWLXTICBTLY-UHFFFAOYSA-N
XLogP3.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid (CID 119134597) is 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1.
What is the InChIKey of 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is LIKQWLXTICBTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-13(18(22)23)21-9-7-20(8-10-21)12-16-5-6-17(24-16)14-3-2-4-15(19)11-14/h2-6,11,13H,7-10,12H2,1H3,(H,22,23).
What are the key properties of 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid?
2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 119134597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).