1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione

C22H28N2O4S — CID 9437492

IUPAC1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)c3ccc(C)s3)CC2)cc1OC
InChIInChI=1S/C22H28N2O4S/c1-16-4-8-21(29-16)18(25)6-9-22(26)24-12-10-23(11-13-24)15-17-5-7-19(27-2)20(14-17)28-3/h4-5,7-8,14H,6,9-13,15H2,1-3H3
InChIKeyXTDINIDHIBYZPC-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.38
Rot. Bonds8

About 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione

1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione (PubChem CID 9437492) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
PubChem CID9437492
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)c3ccc(C)s3)CC2)cc1OC
InChIInChI=1S/C22H28N2O4S/c1-16-4-8-21(29-16)18(25)6-9-22(26)24-12-10-23(11-13-24)15-17-5-7-19(27-2)20(14-17)28-3/h4-5,7-8,14H,6,9-13,15H2,1-3H3
InChIKeyXTDINIDHIBYZPC-UHFFFAOYSA-N
XLogP3.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione 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-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 728907
N-(2-Aminoethyl)-N-(4-(benzyloxy)-3-methoxybenzyl)thiophene-2-carboxamide
CID 11675630
7-(3,4-Dimethoxyphenyl)-5-Methyl-2-(4-Methylsulfonylpiperazin-1-Yl)carbonyl-Thieno[3,2-C]pyridin-4-One
CID 91668542
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 1246974
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3-methylthiophen-2-yl)methanone
CID 1954203
Methyl 3-(3,4-dimethoxyphenyl)-3-[(2-thienylcarbonyl)amino]propanoate
CID 3382837
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-phenylthiophene-2-carboxamide
CID 18111967
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
CID 1049842
[4-(3,5-Dimethoxybenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 1074729
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 2810548
N-(3-Methoxybenzyl)-5-(3-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934037

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione (CID 9437492) is 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione is COc1ccc(CN2CCN(C(=O)CCC(=O)c3ccc(C)s3)CC2)cc1OC.
What is the InChIKey of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
The InChIKey is XTDINIDHIBYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-4-8-21(29-16)18(25)6-9-22(26)24-12-10-23(11-13-24)15-17-5-7-19(27-2)20(14-17)28-3/h4-5,7-8,14H,6,9-13,15H2,1-3H3.
What are the key properties of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione?
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione has a molecular weight of 416.54 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione is sourced from PubChem (CID 9437492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).