2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid

C21H24N2O6S2 — CID 71780757

IUPAC2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid
SMILESO=C(CN1CCN(C(=O)CSCc2ccccc2)CC1)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O2S2.C2H2O4/c22-17(18-7-4-12-25-18)13-20-8-10-21(11-9-20)19(23)15-24-14-16-5-2-1-3-6-16;3-1(4)2(5)6/h1-7,12H,8-11,13-15H2;(H,3,4)(H,5,6)
InChIKeyFFDUZQKMJUYKBA-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.16
Rot. Bonds7

About 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid

2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid (PubChem CID 71780757) has the molecular formula C21H24N2O6S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid.

Molecular Properties

Compound Name2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid
PubChem CID71780757
Molecular FormulaC21H24N2O6S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC Name2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid
SMILESO=C(CN1CCN(C(=O)CSCc2ccccc2)CC1)c1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O2S2.C2H2O4/c22-17(18-7-4-12-25-18)13-20-8-10-21(11-9-20)19(23)15-24-14-16-5-2-1-3-6-16;3-1(4)2(5)6/h1-7,12H,8-11,13-15H2;(H,3,4)(H,5,6)
InChIKeyFFDUZQKMJUYKBA-UHFFFAOYSA-N
XLogP2.16
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid?
The IUPAC name of 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid (CID 71780757) is 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid.
What is the SMILES notation for 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid?
The canonical SMILES for 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid is O=C(CN1CCN(C(=O)CSCc2ccccc2)CC1)c1cccs1.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid?
The InChIKey is FFDUZQKMJUYKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2.C2H2O4/c22-17(18-7-4-12-25-18)13-20-8-10-21(11-9-20)19(23)15-24-14-16-5-2-1-3-6-16;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-thiophen-2-ylethanone;oxalic acid?
2-[4-(2-benzylsulfanylacetyl)piperazin-1-yl]-1-thiophen-2-ylethanone;oxalic acid has a molecular weight of 464.57 g/mol, XLogP of 2.16, 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-thiophen-2-ylethanone;oxalic acid is sourced from PubChem (CID 71780757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).