3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C23H30N6O2 — CID 55571690

IUPAC3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)n2)cc1
InChIInChI=1S/C23H30N6O2/c1-5-30-19-8-6-18(7-9-19)23-26-21(31-27-23)15-28-10-12-29(13-11-28)20-14-17(4)24-22(25-20)16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyBCBFWAYSFCXJIE-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.68
Rot. Bonds7

About 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 55571690) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID55571690
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)n2)cc1
InChIInChI=1S/C23H30N6O2/c1-5-30-19-8-6-18(7-9-19)23-26-21(31-27-23)15-28-10-12-29(13-11-28)20-14-17(4)24-22(25-20)16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyBCBFWAYSFCXJIE-UHFFFAOYSA-N
XLogP3.68
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 36943087
3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 34908079
5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 86868254
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
5-[[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 139027734
3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015623
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 55571906
[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 46572988
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31669631
5-[3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 34908198
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 55571690) is 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is CCOc1ccc(-c2noc(CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is BCBFWAYSFCXJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-5-30-19-8-6-18(7-9-19)23-26-21(31-27-23)15-28-10-12-29(13-11-28)20-14-17(4)24-22(25-20)16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 422.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55571690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).