1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid

C25H34N2O7S — CID 2949081

IUPAC1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(CCSc3ccc(C)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O3S.C2H2O4/c1-18-5-8-20(9-6-18)29-16-15-24-11-13-25(14-12-24)17-19-7-10-21(26-2)23(28-4)22(19)27-3;3-1(4)2(5)6/h5-10H,11-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyAVGVZLBSYSKFBI-UHFFFAOYSA-N
MW506.62 g/mol
LogP3.09
Rot. Bonds9

About 1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid

1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 2949081) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID2949081
Molecular FormulaC25H34N2O7S
Molecular Weight506.62 g/mol
Exact Mass506.21
IUPAC Name1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCOc1ccc(CN2CCN(CCSc3ccc(C)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O3S.C2H2O4/c1-18-5-8-20(9-6-18)29-16-15-24-11-13-25(14-12-24)17-19-7-10-21(26-2)23(28-4)22(19)27-3;3-1(4)2(5)6/h5-10H,11-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyAVGVZLBSYSKFBI-UHFFFAOYSA-N
XLogP3.09
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid (CID 2949081) is 1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid is COc1ccc(CN2CCN(CCSc3ccc(C)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is AVGVZLBSYSKFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S.C2H2O4/c1-18-5-8-20(9-6-18)29-16-15-24-11-13-25(14-12-24)17-19-7-10-21(26-2)23(28-4)22(19)27-3;3-1(4)2(5)6/h5-10H,11-17H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid?
1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 506.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfanylethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2949081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).