3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C20H30N4O — CID 47039399

IUPAC3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CN3CCN(CCC(C)C)CC3)n2)cc1
InChIInChI=1S/C20H30N4O/c1-4-17-5-7-18(8-6-17)20-21-19(25-22-20)15-24-13-11-23(12-14-24)10-9-16(2)3/h5-8,16H,4,9-15H2,1-3H3
InChIKeyBOCSEUJYCVSHCQ-UHFFFAOYSA-N
MW342.49 g/mol
LogP3.46
Rot. Bonds7

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

3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 47039399) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID47039399
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CN3CCN(CCC(C)C)CC3)n2)cc1
InChIInChI=1S/C20H30N4O/c1-4-17-5-7-18(8-6-17)20-21-19(25-22-20)15-24-13-11-23(12-14-24)10-9-16(2)3/h5-8,16H,4,9-15H2,1-3H3
InChIKeyBOCSEUJYCVSHCQ-UHFFFAOYSA-N
XLogP3.46
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24534604
5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 86868254
1-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-3-amine
CID 119918150
5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 16576444
2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031944
5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 155566908
5-[(1S)-1-[4-(3-methylbutyl)piperazin-1-yl]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 52513118
1-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanamine
CID 119920805
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348432
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 126770527
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 47039399) is 3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is CCc1ccc(-c2noc(CN3CCN(CCC(C)C)CC3)n2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is BOCSEUJYCVSHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-4-17-5-7-18(8-6-17)20-21-19(25-22-20)15-24-13-11-23(12-14-24)10-9-16(2)3/h5-8,16H,4,9-15H2,1-3H3.
What are the key properties of 3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 342.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 47039399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).