N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide

C21H22ClN3O2 — CID 51064975

IUPACN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CC(C)C)c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-13(2)12-18(23-20(26)16-6-4-14(3)5-7-16)21-24-19(25-27-21)15-8-10-17(22)11-9-15/h4-11,13,18H,12H2,1-3H3,(H,23,26)
InChIKeyBSCMJWWRJMLGBG-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.22
Rot. Bonds6

About N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide

N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide (PubChem CID 51064975) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide
PubChem CID51064975
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(CC(C)C)c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C21H22ClN3O2/c1-13(2)12-18(23-20(26)16-6-4-14(3)5-7-16)21-24-19(25-27-21)15-8-10-17(22)11-9-15/h4-11,13,18H,12H2,1-3H3,(H,23,26)
InChIKeyBSCMJWWRJMLGBG-UHFFFAOYSA-N
XLogP5.22
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]benzamide
CID 95384522
4-tert-butyl-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]benzamide
CID 95384523
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-pyridin-4-ylbenzamide
CID 25211295
N-[(1S)-3-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]acetamide
CID 71377168
4-fluoro-N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101349
4-chloro-N-[2-hydroxy-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 134205298
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 83279748
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288684
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
N-[(1S)-1-[3-(4-acetylphenyl)-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]benzamide
CID 122581632
4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide
CID 52904711
2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 83288742

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide (CID 51064975) is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(CC(C)C)c2nc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide?
The InChIKey is BSCMJWWRJMLGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-13(2)12-18(23-20(26)16-6-4-14(3)5-7-16)21-24-19(25-27-21)15-8-10-17(22)11-9-15/h4-11,13,18H,12H2,1-3H3,(H,23,26).
What are the key properties of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide?
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide has a molecular weight of 383.88 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide is sourced from PubChem (CID 51064975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).