3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C20H25N5O3S — CID 55505939

IUPAC3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CCN(Cc4csc(C)n4)CC3)n2)cc1OC
InChIInChI=1S/C20H25N5O3S/c1-14-21-16(13-29-14)11-24-6-8-25(9-7-24)12-19-22-20(23-28-19)15-4-5-17(26-2)18(10-15)27-3/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyGWXQHJQEQHGQLI-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.84
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 55505939) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID55505939
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CCN(Cc4csc(C)n4)CC3)n2)cc1OC
InChIInChI=1S/C20H25N5O3S/c1-14-21-16(13-29-14)11-24-6-8-25(9-7-24)12-19-22-20(23-28-19)15-4-5-17(26-2)18(10-15)27-3/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyGWXQHJQEQHGQLI-UHFFFAOYSA-N
XLogP2.84
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 29085047
(3,4-dimethoxyphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470579
3-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30729741
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503
N-cyclopropyl-2-[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 55409263
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 33263722
(2R)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 33026906
1-[4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 53148685
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541245

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 55505939) is 3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(CN3CCN(Cc4csc(C)n4)CC3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is GWXQHJQEQHGQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-14-21-16(13-29-14)11-24-6-8-25(9-7-24)12-19-22-20(23-28-19)15-4-5-17(26-2)18(10-15)27-3/h4-5,10,13H,6-9,11-12H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 415.52 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55505939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).