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

C21H25BrN2O4S — CID 17367195

IUPAC1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3ccccc3Br)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23BrN2S.C2H2O4/c1-23-18-8-6-16(7-9-18)14-21-10-12-22(13-11-21)15-17-4-2-3-5-19(17)20;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyNINFJBIEJRRNIL-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.64
Rot. Bonds5

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

1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (PubChem CID 17367195) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
PubChem CID17367195
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3ccccc3Br)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23BrN2S.C2H2O4/c1-23-18-8-6-16(7-9-18)14-21-10-12-22(13-11-21)15-17-4-2-3-5-19(17)20;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyNINFJBIEJRRNIL-UHFFFAOYSA-N
XLogP3.64
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (CID 17367195) is 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is CSc1ccc(CN2CCN(Cc3ccccc3Br)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is NINFJBIEJRRNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2S.C2H2O4/c1-23-18-8-6-16(7-9-18)14-21-10-12-22(13-11-21)15-17-4-2-3-5-19(17)20;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 481.41 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).