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

C23H28N4O3 — CID 30986503

IUPAC5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(CN2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)c1
InChIInChI=1S/C23H28N4O3/c1-17-4-6-18(7-5-17)23-24-22(30-25-23)16-27-12-10-26(11-13-27)15-19-14-20(28-2)8-9-21(19)29-3/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyKQBSXNBUELHKDN-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.38
Rot. Bonds7

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

5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 30986503) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID30986503
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(CN2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)c1
InChIInChI=1S/C23H28N4O3/c1-17-4-6-18(7-5-17)23-24-22(30-25-23)16-27-12-10-26(11-13-27)15-19-14-20(28-2)8-9-21(19)29-3/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyKQBSXNBUELHKDN-UHFFFAOYSA-N
XLogP3.38
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
2-(2,4-dimethoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 25491608
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
3-(4-methoxyphenyl)-5-[[4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30722370
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 30461958
(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 24614341
[3-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752507
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 29115553
5-[(2,5-dimethoxyphenyl)sulfonylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30849548
3-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30729741
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 119908822

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 30986503) is 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is COc1ccc(OC)c(CN2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)c1.
What is the InChIKey of 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is KQBSXNBUELHKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-17-4-6-18(7-5-17)23-24-22(30-25-23)16-27-12-10-26(11-13-27)15-19-14-20(28-2)8-9-21(19)29-3/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 408.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 30986503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).