4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide

C22H23N3O6S — CID 170012437

IUPAC4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide
SMILESCC(C)C(=O)c1ccc(C(=O)NCCOc2ccc(-c3nnc(S(C)(=O)=O)o3)cc2)cc1
InChIInChI=1S/C22H23N3O6S/c1-14(2)19(26)15-4-6-16(7-5-15)20(27)23-12-13-30-18-10-8-17(9-11-18)21-24-25-22(31-21)32(3,28)29/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyGLXNSJBCGYOPOV-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.79
Rot. Bonds9

About 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide

4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide (PubChem CID 170012437) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide
PubChem CID170012437
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide
SMILESCC(C)C(=O)c1ccc(C(=O)NCCOc2ccc(-c3nnc(S(C)(=O)=O)o3)cc2)cc1
InChIInChI=1S/C22H23N3O6S/c1-14(2)19(26)15-4-6-16(7-5-15)20(27)23-12-13-30-18-10-8-17(9-11-18)21-24-25-22(31-21)32(3,28)29/h4-11,14H,12-13H2,1-3H3,(H,23,27)
InChIKeyGLXNSJBCGYOPOV-UHFFFAOYSA-N
XLogP2.79
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide
CID 170019136
N-[2-[4-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]-2-methylpropanamide
CID 170022266
N-(2-methoxyethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24605172
4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(3-phenoxypropyl)benzamide
CID 33048681
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255
N-[2-(4-methoxyphenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 110390918
4-butoxy-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41226892
N-[2-(4-fluorophenoxy)ethyl]-4-(methanesulfonamido)benzamide
CID 37360957
N-[2-[di(propan-2-yl)amino]ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 17480200
N-[2-(2-methoxyphenoxy)ethyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 46558814
4-tert-butyl-N-[2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 110321928
4-(butan-2-ylsulfamoyl)-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 46597927

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide?
The IUPAC name of 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide (CID 170012437) is 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide.
What is the SMILES notation for 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide?
The canonical SMILES for 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide is CC(C)C(=O)c1ccc(C(=O)NCCOc2ccc(-c3nnc(S(C)(=O)=O)o3)cc2)cc1.
What is the InChIKey of 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide?
The InChIKey is GLXNSJBCGYOPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-14(2)19(26)15-4-6-16(7-5-15)20(27)23-12-13-30-18-10-8-17(9-11-18)21-24-25-22(31-21)32(3,28)29/h4-11,14H,12-13H2,1-3H3,(H,23,27).
What are the key properties of 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide?
4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide has a molecular weight of 457.51 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide is sourced from PubChem (CID 170012437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).