1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid

C22H28N2O4S — CID 2977923

IUPAC1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid
SMILESCc1ccc(SCCN2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2S.C2H2O4/c1-18-7-9-20(10-8-18)23-16-15-21-11-13-22(14-12-21)17-19-5-3-2-4-6-19;3-1(4)2(5)6/h2-10H,11-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyGHFSCEVBKWAFQF-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.06
Rot. Bonds6

About 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid

1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid (PubChem CID 2977923) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid
PubChem CID2977923
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid
SMILESCc1ccc(SCCN2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2S.C2H2O4/c1-18-7-9-20(10-8-18)23-16-15-21-11-13-22(14-12-21)17-19-5-3-2-4-6-19;3-1(4)2(5)6/h2-10H,11-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyGHFSCEVBKWAFQF-UHFFFAOYSA-N
XLogP3.06
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid (CID 2977923) is 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid is Cc1ccc(SCCN2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid?
The InChIKey is GHFSCEVBKWAFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S.C2H2O4/c1-18-7-9-20(10-8-18)23-16-15-21-11-13-22(14-12-21)17-19-5-3-2-4-6-19;3-1(4)2(5)6/h2-10H,11-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid?
1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid has a molecular weight of 416.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(4-methylphenyl)sulfanylethyl]piperazine;oxalic acid is sourced from PubChem (CID 2977923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).