3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

C21H25N3O3S — CID 8871816

IUPAC3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESCOc1ccc(CN2CCN(Cc3cc(-c4cccs4)on3)CC2)cc1OC
InChIInChI=1S/C21H25N3O3S/c1-25-18-6-5-16(12-19(18)26-2)14-23-7-9-24(10-8-23)15-17-13-20(27-22-17)21-4-3-11-28-21/h3-6,11-13H,7-10,14-15H2,1-2H3
InChIKeyWEEPJQXBYRERPY-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.74
Rot. Bonds7

About 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (PubChem CID 8871816) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
PubChem CID8871816
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
SMILESCOc1ccc(CN2CCN(Cc3cc(-c4cccs4)on3)CC2)cc1OC
InChIInChI=1S/C21H25N3O3S/c1-25-18-6-5-16(12-19(18)26-2)14-23-7-9-24(10-8-23)15-17-13-20(27-22-17)21-4-3-11-28-21/h3-6,11-13H,7-10,14-15H2,1-2H3
InChIKeyWEEPJQXBYRERPY-UHFFFAOYSA-N
XLogP3.74
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole 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

3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 8599611
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 55957237
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
phenyl-[4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 8597017
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azetidin-3-ol
CID 63092006
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
(2S)-2-methyl-4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]morpholine
CID 94530936
3-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 120753624
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-amine
CID 55029906
2-(3,4-dimethoxyphenyl)-1-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 30860633
3-[[4-[(4-methoxy-3-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 75438453

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole (CID 8871816) is 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is COc1ccc(CN2CCN(Cc3cc(-c4cccs4)on3)CC2)cc1OC.
What is the InChIKey of 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is WEEPJQXBYRERPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-25-18-6-5-16(12-19(18)26-2)14-23-7-9-24(10-8-23)15-17-13-20(27-22-17)21-4-3-11-28-21/h3-6,11-13H,7-10,14-15H2,1-2H3.
What are the key properties of 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole?
3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 399.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 8871816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).