2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide

C21H21N3O3 — CID 665465

IUPAC2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)c1
InChIInChI=1S/C21H21N3O3/c1-14-6-4-7-15(12-14)19-23-21(27-24-19)18-10-3-2-9-17(18)20(25)22-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,22,25)
InChIKeyZDWKDYJNWUIKSI-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.62
Rot. Bonds5

About 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide

2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 665465) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID665465
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1cccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)c1
InChIInChI=1S/C21H21N3O3/c1-14-6-4-7-15(12-14)19-23-21(27-24-19)18-10-3-2-9-17(18)20(25)22-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,22,25)
InChIKeyZDWKDYJNWUIKSI-UHFFFAOYSA-N
XLogP3.62
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 665465) is 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide is Cc1cccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is ZDWKDYJNWUIKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-6-4-7-15(12-14)19-23-21(27-24-19)18-10-3-2-9-17(18)20(25)22-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,22,25).
What are the key properties of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide?
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 363.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 665465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).