4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid

C13H16N2O4S — CID 28708467

IUPAC4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C13H16N2O4S/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h1-2,9H,3-8H2,(H,17,18)
InChIKeyUPLSDIQCTDUQSD-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.90
Rot. Bonds4

About 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid

4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid (PubChem CID 28708467) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
PubChem CID28708467
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C13H16N2O4S/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h1-2,9H,3-8H2,(H,17,18)
InChIKeyUPLSDIQCTDUQSD-UHFFFAOYSA-N
XLogP0.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 9022754
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
N-[3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]benzamide
CID 18115079
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
3-(2-aminophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 120608216
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871086
4-oxo-4-(4-thiophen-2-ylpiperidin-1-yl)butanoic acid
CID 82134002
2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid (CID 28708467) is 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid?
The InChIKey is UPLSDIQCTDUQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h1-2,9H,3-8H2,(H,17,18).
What are the key properties of 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid?
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 28708467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).