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

C21H25N5O — CID 46962368

IUPAC5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1nccc(-c2cccc(-c3noc(CN4CCCC(C)(C)C4)n3)c2)n1
InChIInChI=1S/C21H25N5O/c1-15-22-10-8-18(23-15)16-6-4-7-17(12-16)20-24-19(27-25-20)13-26-11-5-9-21(2,3)14-26/h4,6-8,10,12H,5,9,11,13-14H2,1-3H3
InChIKeyYQTYGBJZAJPJEH-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.12
Rot. Bonds4

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

5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 46962368) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
PubChem CID46962368
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1nccc(-c2cccc(-c3noc(CN4CCCC(C)(C)C4)n3)c2)n1
InChIInChI=1S/C21H25N5O/c1-15-22-10-8-18(23-15)16-6-4-7-17(12-16)20-24-19(27-25-20)13-26-11-5-9-21(2,3)14-26/h4,6-8,10,12H,5,9,11,13-14H2,1-3H3
InChIKeyYQTYGBJZAJPJEH-UHFFFAOYSA-N
XLogP4.12
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-3-ol
CID 115874173
5-[[4-[(2R)-butan-2-yl]piperazin-1-yl]methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
CID 92585790
5-[[9-[(3-methylphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 56715166
5-[(2,6-dimethylpiperidin-1-yl)methyl]-3-[4-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole
CID 110220560
[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 43932653
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 80702356
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906013
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-amine
CID 56770209
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220
[3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120771610
3,3-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 120774537

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole (CID 46962368) is 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole is Cc1nccc(-c2cccc(-c3noc(CN4CCCC(C)(C)C4)n3)c2)n1.
What is the InChIKey of 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is YQTYGBJZAJPJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15-22-10-8-18(23-15)16-6-4-7-17(12-16)20-24-19(27-25-20)13-26-11-5-9-21(2,3)14-26/h4,6-8,10,12H,5,9,11,13-14H2,1-3H3.
What are the key properties of 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole?
5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 363.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylpiperidin-1-yl)methyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46962368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).