2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid

C21H24N2O7S — CID 71780737

IUPAC2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid
SMILESO=C(CN1CCN(C(=O)CSCc2ccccc2)CC1)c1ccco1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O3S.C2H2O4/c22-17(18-7-4-12-24-18)13-20-8-10-21(11-9-20)19(23)15-25-14-16-5-2-1-3-6-16;3-1(4)2(5)6/h1-7,12H,8-11,13-15H2;(H,3,4)(H,5,6)
InChIKeyZWXGGISOOBJRAI-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.70
Rot. Bonds7

About 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid

2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid (PubChem CID 71780737) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid
PubChem CID71780737
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid
SMILESO=C(CN1CCN(C(=O)CSCc2ccccc2)CC1)c1ccco1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O3S.C2H2O4/c22-17(18-7-4-12-24-18)13-20-8-10-21(11-9-20)19(23)15-25-14-16-5-2-1-3-6-16;3-1(4)2(5)6/h1-7,12H,8-11,13-15H2;(H,3,4)(H,5,6)
InChIKeyZWXGGISOOBJRAI-UHFFFAOYSA-N
XLogP1.70
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-hydroxyethyl)piperazin-1-yl]ethanone
CID 62025348
1-(furan-2-yl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780728
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
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
1-(furan-2-yl)-2-[4-(3-methoxy-1-methylpyrazole-4-carbonyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780727
2-(1,3-dihydroisoindol-2-yl)-1-(furan-2-yl)ethanone
CID 62206434
2-[4-(2,1,3-benzothiadiazole-5-carbonyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid
CID 71780710
2-(4-aminopiperidin-1-yl)-1-(furan-2-yl)ethanone
CID 62031487
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid?
The IUPAC name of 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid (CID 71780737) is 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid.
What is the SMILES notation for 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid?
The canonical SMILES for 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid is O=C(CN1CCN(C(=O)CSCc2ccccc2)CC1)c1ccco1.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid?
The InChIKey is ZWXGGISOOBJRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.C2H2O4/c22-17(18-7-4-12-24-18)13-20-8-10-21(11-9-20)19(23)15-25-14-16-5-2-1-3-6-16;3-1(4)2(5)6/h1-7,12H,8-11,13-15H2;(H,3,4)(H,5,6).
What are the key properties of 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid?
2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid has a molecular weight of 448.50 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-(furan-2-yl)ethanone;oxalic acid is sourced from PubChem (CID 71780737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).