1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

C21H26N2O4S — CID 24747140

IUPAC1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(c3ccccc3C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2S.C2H2O4/c1-16-5-3-4-6-19(16)21-13-11-20(12-14-21)15-17-7-9-18(22-2)10-8-17;3-1(4)2(5)6/h3-10H,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXLNGTBVVJWYXLN-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.19
Rot. Bonds4

About 1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (PubChem CID 24747140) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
PubChem CID24747140
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(c3ccccc3C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2S.C2H2O4/c1-16-5-3-4-6-19(16)21-13-11-20(12-14-21)15-17-7-9-18(22-2)10-8-17;3-1(4)2(5)6/h3-10H,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXLNGTBVVJWYXLN-UHFFFAOYSA-N
XLogP3.19
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.19
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-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (CID 24747140) is 1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is CSc1ccc(CN2CCN(c3ccccc3C)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is XLNGTBVVJWYXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S.C2H2O4/c1-16-5-3-4-6-19(16)21-13-11-20(12-14-21)15-17-7-9-18(22-2)10-8-17;3-1(4)2(5)6/h3-10H,11-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 402.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 24747140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).