5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

C15H22N2O5S2 — CID 119221688

IUPAC5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCC(C)C(C)C(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C15H22N2O5S2/c1-10(2)11(3)14(18)16-4-6-17(7-5-16)24(21,22)13-8-12(9-23-13)15(19)20/h8-11H,4-7H2,1-3H3,(H,19,20)
InChIKeyUQBIGXJYLRIFON-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.57
Rot. Bonds5

About 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 119221688) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID119221688
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCC(C)C(C)C(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C15H22N2O5S2/c1-10(2)11(3)14(18)16-4-6-17(7-5-16)24(21,22)13-8-12(9-23-13)15(19)20/h8-11H,4-7H2,1-3H3,(H,19,20)
InChIKeyUQBIGXJYLRIFON-UHFFFAOYSA-N
XLogP1.57
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60681390
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119221671
5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45386918
5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 154742803
5-(8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-3-carboxylic acid
CID 63158586
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
CID 107404041
5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45308206
[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
5-(3-hydroxypyrrolidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 62943561
5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid
CID 106313498

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 119221688) is 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is CC(C)C(C)C(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1.
What is the InChIKey of 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is UQBIGXJYLRIFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-10(2)11(3)14(18)16-4-6-17(7-5-16)24(21,22)13-8-12(9-23-13)15(19)20/h8-11H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 119221688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).