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

C23H30N2O4S — CID 126477242

IUPAC1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2S.C2H2O4/c1-24-21-11-9-20(10-12-21)18-23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19;3-1(4)2(5)6/h2-4,6-7,9-12H,5,8,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyXJOSSQMJBYLKMR-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.31
Rot. Bonds7

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

1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid (PubChem CID 126477242) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
PubChem CID126477242
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2S.C2H2O4/c1-24-21-11-9-20(10-12-21)18-23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19;3-1(4)2(5)6/h2-4,6-7,9-12H,5,8,13-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyXJOSSQMJBYLKMR-UHFFFAOYSA-N
XLogP3.31
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.31
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-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid (CID 126477242) is 1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid is CSc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
The InChIKey is XJOSSQMJBYLKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S.C2H2O4/c1-24-21-11-9-20(10-12-21)18-23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19;3-1(4)2(5)6/h2-4,6-7,9-12H,5,8,13-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid?
1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid has a molecular weight of 430.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid is sourced from PubChem (CID 126477242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).