2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid

C17H17FN2O3S — CID 72923615

IUPAC2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid
SMILESO=C(O)C(c1ccsc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C17H17FN2O3S/c18-14-3-1-12(2-4-14)9-19-6-7-20(10-15(19)21)16(17(22)23)13-5-8-24-11-13/h1-5,8,11,16H,6-7,9-10H2,(H,22,23)
InChIKeyLCFJMCQZJVYIHT-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.36
Rot. Bonds5

About 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid

2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid (PubChem CID 72923615) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid
PubChem CID72923615
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid
SMILESO=C(O)C(c1ccsc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C17H17FN2O3S/c18-14-3-1-12(2-4-14)9-19-6-7-20(10-15(19)21)16(17(22)23)13-5-8-24-11-13/h1-5,8,11,16H,6-7,9-10H2,(H,22,23)
InChIKeyLCFJMCQZJVYIHT-UHFFFAOYSA-N
XLogP2.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butan-2-yl-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 144662384
(2R)-2-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]butanoic acid
CID 129401535
4-[(4-fluorophenyl)methyl]-1-propan-2-yl-1,4-diazepan-5-one
CID 26334076
(2R)-2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
CID 97280913
2-(2-ethylphenyl)-2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
CID 72908462
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 72919090
4-ethyl-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 166827609
2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid
CID 136555489
1-[(4-fluorophenyl)methyl]-4-(2-pyridin-4-ylacetyl)piperazin-2-one
CID 90649312
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848634
1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
CID 171923482

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid (CID 72923615) is 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid is O=C(O)C(c1ccsc1)N1CCN(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid?
The InChIKey is LCFJMCQZJVYIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-14-3-1-12(2-4-14)9-19-6-7-20(10-15(19)21)16(17(22)23)13-5-8-24-11-13/h1-5,8,11,16H,6-7,9-10H2,(H,22,23).
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid?
2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid has a molecular weight of 348.40 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 72923615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).