5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole

C22H28N6O — CID 92585790

IUPAC5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCC[C@@H](C)N1CCN(Cc2nc(-c3ccc(-c4ccnc(C)n4)cc3)no2)CC1
InChIInChI=1S/C22H28N6O/c1-4-16(2)28-13-11-27(12-14-28)15-21-25-22(26-29-21)19-7-5-18(6-8-19)20-9-10-23-17(3)24-20/h5-10,16H,4,11-15H2,1-3H3/t16-/m1/s1
InChIKeyQHHASVVNZITOMQ-MRXNPFEDSA-N
MW392.51 g/mol
LogP3.42
Rot. Bonds6

About 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole

5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 92585790) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
PubChem CID92585790
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCC[C@@H](C)N1CCN(Cc2nc(-c3ccc(-c4ccnc(C)n4)cc3)no2)CC1
InChIInChI=1S/C22H28N6O/c1-4-16(2)28-13-11-27(12-14-28)15-21-25-22(26-29-21)19-7-5-18(6-8-19)20-9-10-23-17(3)24-20/h5-10,16H,4,11-15H2,1-3H3/t16-/m1/s1
InChIKeyQHHASVVNZITOMQ-MRXNPFEDSA-N
XLogP3.42
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2,6-dimethylpiperidin-1-yl)methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
CID 110220560
N-[[3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-morpholin-4-ylethanamine
CID 92565606
5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
CID 46962368
N-(2-methylbutan-2-yl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 55541681
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
N-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 113329287
3-(4-ethylphenyl)-5-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 47039399
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134449
3-(4-methylphenyl)-5-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 47007090
3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55571690
1-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanamine
CID 119920805
N-(4-cyanophenyl)-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 42935584

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole (CID 92585790) is 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole is CC[C@@H](C)N1CCN(Cc2nc(-c3ccc(-c4ccnc(C)n4)cc3)no2)CC1.
What is the InChIKey of 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is QHHASVVNZITOMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N6O/c1-4-16(2)28-13-11-27(12-14-28)15-21-25-22(26-29-21)19-7-5-18(6-8-19)20-9-10-23-17(3)24-20/h5-10,16H,4,11-15H2,1-3H3/t16-/m1/s1.
What are the key properties of 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole?
5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 392.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 92585790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).