2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid

C19H18N4O7S — CID 71780710

IUPAC2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid
SMILESO=C(CN1CCN(C(=O)c2ccc3nsnc3c2)CC1)c1ccco1.O=C(O)C(=O)O
InChIInChI=1S/C17H16N4O3S.C2H2O4/c22-15(16-2-1-9-24-16)11-20-5-7-21(8-6-20)17(23)12-3-4-13-14(10-12)19-25-18-13;3-1(4)2(5)6/h1-4,9-10H,5-8,11H2;(H,3,4)(H,5,6)
InChIKeyQUQNQQIMQAAXDB-UHFFFAOYSA-N
MW446.44 g/mol
LogP1.08
Rot. Bonds4

About 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid

2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid (PubChem CID 71780710) has the molecular formula C19H18N4O7S and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid
PubChem CID71780710
Molecular FormulaC19H18N4O7S
Molecular Weight446.44 g/mol
Exact Mass446.09
IUPAC Name2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid
SMILESO=C(CN1CCN(C(=O)c2ccc3nsnc3c2)CC1)c1ccco1.O=C(O)C(=O)O
InChIInChI=1S/C17H16N4O3S.C2H2O4/c22-15(16-2-1-9-24-16)11-20-5-7-21(8-6-20)17(23)12-3-4-13-14(10-12)19-25-18-13;3-1(4)2(5)6/h1-4,9-10H,5-8,11H2;(H,3,4)(H,5,6)
InChIKeyQUQNQQIMQAAXDB-UHFFFAOYSA-N
XLogP1.08
TPSA154.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(furan-2-yl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780728
1-(furan-2-yl)-2-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780708
1-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 110358782
1-(furan-2-yl)-2-[4-(3-methoxy-1-methylpyrazole-4-carbonyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780727
2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid
CID 71780737
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
CID 3599210
[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 51894502
1-(furan-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62025348
1-(furan-2-yl)-2-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780739
1-(furan-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 55140385
4-[2-(furan-2-yl)-2-oxoethyl]-N,N-dimethylpiperazine-1-sulfonamide;oxalic acid
CID 121077548
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid (CID 71780710) is 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid is O=C(CN1CCN(C(=O)c2ccc3nsnc3c2)CC1)c1ccco1.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid?
The InChIKey is QUQNQQIMQAAXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S.C2H2O4/c22-15(16-2-1-9-24-16)11-20-5-7-21(8-6-20)17(23)12-3-4-13-14(10-12)19-25-18-13;3-1(4)2(5)6/h1-4,9-10H,5-8,11H2;(H,3,4)(H,5,6).
What are the key properties of 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid?
2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid has a molecular weight of 446.44 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid is sourced from PubChem (CID 71780710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).