2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid

C23H30N2O7S — CID 2902733

IUPAC2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2O3S.C2H2O4/c1-25-19-12-17(13-20(26-2)21(19)24)15-23-10-8-22(9-11-23)14-16-4-6-18(27-3)7-5-16;3-1(4)2(5)6/h4-7,12-13,24H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyCLCLATSFTLZCMO-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.60
Rot. Bonds7

About 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid

2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 2902733) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID2902733
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Name2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2O3S.C2H2O4/c1-25-19-12-17(13-20(26-2)21(19)24)15-23-10-8-22(9-11-23)14-16-4-6-18(27-3)7-5-16;3-1(4)2(5)6/h4-7,12-13,24H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyCLCLATSFTLZCMO-UHFFFAOYSA-N
XLogP2.60
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;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 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (CID 2902733) is 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is COc1cc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc(OC)c1O.O=C(O)C(=O)O.
What is the InChIKey of 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is CLCLATSFTLZCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S.C2H2O4/c1-25-19-12-17(13-20(26-2)21(19)24)15-23-10-8-22(9-11-23)14-16-4-6-18(27-3)7-5-16;3-1(4)2(5)6/h4-7,12-13,24H,8-11,14-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 478.57 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 2902733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).