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

C22H28N6O — CID 36943087

IUPAC3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)n2)c1
InChIInChI=1S/C22H28N6O/c1-15(2)21-23-17(4)13-19(24-21)28-10-8-27(9-11-28)14-20-25-22(26-29-20)18-7-5-6-16(3)12-18/h5-7,12-13,15H,8-11,14H2,1-4H3
InChIKeyTZGUFRABNWAHCA-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.59
Rot. Bonds5

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

3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 36943087) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID36943087
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)n2)c1
InChIInChI=1S/C22H28N6O/c1-15(2)21-23-17(4)13-19(24-21)28-10-8-27(9-11-28)14-20-25-22(26-29-20)18-7-5-6-16(3)12-18/h5-7,12-13,15H,8-11,14H2,1-4H3
InChIKeyTZGUFRABNWAHCA-UHFFFAOYSA-N
XLogP3.59
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-bromophenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 34908079
3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55571690
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220
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
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
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906013
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
5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 86868254
5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9028953
(4-fluorophenyl)-[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 36954997
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119904127
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 38139465

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 36943087) is 3-(3-methylphenyl)-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-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is TZGUFRABNWAHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-15(2)21-23-17(4)13-19(24-21)28-10-8-27(9-11-28)14-20-25-22(26-29-20)18-7-5-6-16(3)12-18/h5-7,12-13,15H,8-11,14H2,1-4H3.
What are the key properties of 3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 392.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 36943087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).