1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide

C25H28N4O3 — CID 38140368

IUPAC1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2CCN(Cc3nc(-c4cccc(C)c4)no3)CC2)cc1
InChIInChI=1S/C25H28N4O3/c1-3-15-31-22-9-7-21(8-10-22)26-25(30)19-11-13-29(14-12-19)17-23-27-24(28-32-23)20-6-4-5-18(2)16-20/h3-10,16,19H,1,11-15,17H2,2H3,(H,26,30)
InChIKeyPNIYGMGUKDXJFS-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.46
Rot. Bonds8

About 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide

1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide (PubChem CID 38140368) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
PubChem CID38140368
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
SMILESC=CCOc1ccc(NC(=O)C2CCN(Cc3nc(-c4cccc(C)c4)no3)CC2)cc1
InChIInChI=1S/C25H28N4O3/c1-3-15-31-22-9-7-21(8-10-22)26-25(30)19-11-13-29(14-12-19)17-23-27-24(28-32-23)20-6-4-5-18(2)16-20/h3-10,16,19H,1,11-15,17H2,2H3,(H,26,30)
InChIKeyPNIYGMGUKDXJFS-UHFFFAOYSA-N
XLogP4.46
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
CID 38142249
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 38139651
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-4-carboxamide
CID 38150522
N-[4-(cyanomethyl)phenyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139916
N-(4-methoxyphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929907
N-(3-methylphenyl)-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38141561
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 38155757
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 38139961
N-(4-phenoxyphenyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38114849
N-(2-methoxy-5-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139878
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-prop-2-enoxyphenyl)piperidine-3-carboxamide
CID 43930487
N-(3,4-dimethylphenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38148372

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide (CID 38140368) is 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide is C=CCOc1ccc(NC(=O)C2CCN(Cc3nc(-c4cccc(C)c4)no3)CC2)cc1.
What is the InChIKey of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide?
The InChIKey is PNIYGMGUKDXJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-15-31-22-9-7-21(8-10-22)26-25(30)19-11-13-29(14-12-19)17-23-27-24(28-32-23)20-6-4-5-18(2)16-20/h3-10,16,19H,1,11-15,17H2,2H3,(H,26,30).
What are the key properties of 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide?
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 38140368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).