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

C22H28N2O4S — CID 17367061

IUPAC1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3ccccc3C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2S.C2H2O4/c1-17-5-3-4-6-19(17)16-22-13-11-21(12-14-22)15-18-7-9-20(23-2)10-8-18;3-1(4)2(5)6/h3-10H,11-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOXVONTMGHXGGIP-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.19
Rot. Bonds5

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

1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (PubChem CID 17367061) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
PubChem CID17367061
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCSc1ccc(CN2CCN(Cc3ccccc3C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2S.C2H2O4/c1-17-5-3-4-6-19(17)16-22-13-11-21(12-14-22)15-18-7-9-20(23-2)10-8-18;3-1(4)2(5)6/h3-10H,11-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOXVONTMGHXGGIP-UHFFFAOYSA-N
XLogP3.19
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2-methylphenyl)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

Related Compounds

N,N-dimethyl-N-[2-(5,6,7,8-tetrahydro-2-naphthalenylsulfanyl)benzyl]amine
CID 23723193
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
Piperazine, 1-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-ethoxyethyl)-, ethanedioate (1:1)
CID 23723899
1-(4-Ethylbenzyl)-4-[4-(methylthio)benzyl]piperazine oxalate
CID 2901181
N-benzyl-N-ethyl-1-[4-(methylthio)benzyl]-4-piperidinamine oxalate
CID 2912097
1-Benzyl-4-{2-[(4-methylphenyl)thio]ethyl}piperazine oxalate
CID 2977923
N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 16192691
1-Benzyl-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 16189256
1-(4-Methylsulfanyl-benzyl)-4-o-tolyl-piperazine
CID 24747140
Piperidine, 1-(3-(phenyl)-3-(phenylthio)propyl)-, oxalate
CID 3062944
Thieno(3,2-c)pyridin-2(7aH)-one, 4,5,6,7-tetrahydro-5-((2-methylphenyl)methyl)-, ethanedioate (1:1)
CID 3068435

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (CID 17367061) is 1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is CSc1ccc(CN2CCN(Cc3ccccc3C)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is OXVONTMGHXGGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S.C2H2O4/c1-17-5-3-4-6-19(17)16-22-13-11-21(12-14-22)15-18-7-9-20(23-2)10-8-18;3-1(4)2(5)6/h3-10H,11-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 416.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17367061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).