(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid

C15H22N2O5S — CID 2880105

IUPAC(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid
SMILESCCC(C)N1CCN(C(=O)c2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2OS.C2H2O4/c1-3-11(2)14-6-8-15(9-7-14)13(16)12-5-4-10-17-12;3-1(4)2(5)6/h4-5,10-11H,3,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKPGQYLTVGZTRJB-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.46
Rot. Bonds3

About (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid

(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid (PubChem CID 2880105) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid.

Molecular Properties

Compound Name(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid
PubChem CID2880105
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid
SMILESCCC(C)N1CCN(C(=O)c2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H20N2OS.C2H2O4/c1-3-11(2)14-6-8-15(9-7-14)13(16)12-5-4-10-17-12;3-1(4)2(5)6/h4-5,10-11H,3,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKPGQYLTVGZTRJB-UHFFFAOYSA-N
XLogP1.46
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
2-ethyl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110346934
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778193
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
(4-benzhydrylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1154208
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
4-(4-butan-2-ylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 62773651
2-[ethyl(methyl)amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 131916793
[4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 8005079
N-(1-phenylethyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 18191699

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid?
The IUPAC name of (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid (CID 2880105) is (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid.
What is the SMILES notation for (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid?
The canonical SMILES for (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid is CCC(C)N1CCN(C(=O)c2cccs2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid?
The InChIKey is KPGQYLTVGZTRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.C2H2O4/c1-3-11(2)14-6-8-15(9-7-14)13(16)12-5-4-10-17-12;3-1(4)2(5)6/h4-5,10-11H,3,6-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid?
(4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid has a molecular weight of 342.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone;oxalic acid is sourced from PubChem (CID 2880105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).