N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide

C21H21N3O3 — CID 18524898

IUPACN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1ccc(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C21H21N3O3/c1-14(2)13-26-18-10-8-17(9-11-18)21(25)22-12-19-23-20(24-27-19)16-6-4-15(3)5-7-16/h4-11H,1,12-13H2,2-3H3,(H,22,25)
InChIKeyPGEFFIWOUWPDHE-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.93
Rot. Bonds7

About N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide (PubChem CID 18524898) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide
PubChem CID18524898
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1ccc(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C21H21N3O3/c1-14(2)13-26-18-10-8-17(9-11-18)21(25)22-12-19-23-20(24-27-19)16-6-4-15(3)5-7-16/h4-11H,1,12-13H2,2-3H3,(H,22,25)
InChIKeyPGEFFIWOUWPDHE-UHFFFAOYSA-N
XLogP3.93
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894701
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
4-[(4-methyl-1,3-thiazol-2-yl)methoxy]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 121094244
N-[[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103259
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 2997012
2-(4-iodophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 30155404
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2990154
phenyl N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110322864
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706500
[2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894982
4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 56923225

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide?
The IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide (CID 18524898) is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide?
The canonical SMILES for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide is C=C(C)COc1ccc(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide?
The InChIKey is PGEFFIWOUWPDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(2)13-26-18-10-8-17(9-11-18)21(25)22-12-19-23-20(24-27-19)16-6-4-15(3)5-7-16/h4-11H,1,12-13H2,2-3H3,(H,22,25).
What are the key properties of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide?
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide has a molecular weight of 363.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide is sourced from PubChem (CID 18524898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).