1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

C21H25ClN2O4S — CID 17366938

IUPAC1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2S.C2H2O4/c1-23-19-7-5-16(6-8-19)14-21-9-11-22(12-10-21)15-17-3-2-4-18(20)13-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyHWXCSQMXZOLNJL-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.54
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (PubChem CID 17366938) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
PubChem CID17366938
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2S.C2H2O4/c1-23-19-7-5-16(6-8-19)14-21-9-11-22(12-10-21)15-17-3-2-4-18(20)13-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyHWXCSQMXZOLNJL-UHFFFAOYSA-N
XLogP3.54
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.54
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-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (CID 17366938) is 1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is CSc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is HWXCSQMXZOLNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2S.C2H2O4/c1-23-19-7-5-16(6-8-19)14-21-9-11-22(12-10-21)15-17-3-2-4-18(20)13-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 436.96 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).