4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid

C13H16N2O4S — CID 60948619

IUPAC4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C13H16N2O4S/c16-11(1-2-12(17)18)14-4-6-15(7-5-14)13(19)10-3-8-20-9-10/h3,8-9H,1-2,4-7H2,(H,17,18)
InChIKeyJAFNXLSBRQVPAX-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.90
Rot. Bonds4

About 4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid

4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid (PubChem CID 60948619) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid
PubChem CID60948619
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C13H16N2O4S/c16-11(1-2-12(17)18)14-4-6-15(7-5-14)13(19)10-3-8-20-9-10/h3,8-9H,1-2,4-7H2,(H,17,18)
InChIKeyJAFNXLSBRQVPAX-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

3-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 54873741
2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 54873740
4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
CID 60962937
4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4739681
1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891
(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467
2,2-difluoro-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 103514904
4-[4-(thiophene-3-carbonyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119181949
2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119738846

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid (CID 60948619) is 4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid?
The InChIKey is JAFNXLSBRQVPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-11(1-2-12(17)18)14-4-6-15(7-5-14)13(19)10-3-8-20-9-10/h3,8-9H,1-2,4-7H2,(H,17,18).
What are the key properties of 4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid?
4-oxo-4-[4-(thiophene-3-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-3-carbonyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 60948619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).