[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid

C20H24N2O7S — CID 648522

IUPAC[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cccs3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H22N2O3S.C2H2O4/c1-22-15-5-6-16(23-2)14(12-15)13-19-7-9-20(10-8-19)18(21)17-4-3-11-24-17;3-1(4)2(5)6/h3-6,11-12H,7-10,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMVZPVKYEOBSTMY-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.88
Rot. Bonds5

About [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid

[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid (PubChem CID 648522) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
PubChem CID648522
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cccs3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H22N2O3S.C2H2O4/c1-22-15-5-6-16(23-2)14(12-15)13-19-7-9-20(10-8-19)18(21)17-4-3-11-24-17;3-1(4)2(5)6/h3-6,11-12H,7-10,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMVZPVKYEOBSTMY-UHFFFAOYSA-N
XLogP1.88
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;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 [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
The IUPAC name of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid (CID 648522) is [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid.
What is the SMILES notation for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
The canonical SMILES for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid is COc1ccc(OC)c(CN2CCN(C(=O)c3cccs3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
The InChIKey is MVZPVKYEOBSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.C2H2O4/c1-22-15-5-6-16(23-2)14(12-15)13-19-7-9-20(10-8-19)18(21)17-4-3-11-24-17;3-1(4)2(5)6/h3-6,11-12H,7-10,13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid has a molecular weight of 436.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid is sourced from PubChem (CID 648522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).