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

C22H24ClN3O2 — CID 83280875

IUPACN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
SMILESCCC(C)C(NC(=O)CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H24ClN3O2/c1-3-15(2)20(24-19(27)14-9-16-7-5-4-6-8-16)22-25-21(26-28-22)17-10-12-18(23)13-11-17/h4-8,10-13,15,20H,3,9,14H2,1-2H3,(H,24,27)
InChIKeyDRUWMSBGPMFYLG-UHFFFAOYSA-N
MW397.91 g/mol
LogP5.23
Rot. Bonds8

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

N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide (PubChem CID 83280875) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
PubChem CID83280875
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
SMILESCCC(C)C(NC(=O)CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H24ClN3O2/c1-3-15(2)20(24-19(27)14-9-16-7-5-4-6-8-16)22-25-21(26-28-22)17-10-12-18(23)13-11-17/h4-8,10-13,15,20H,3,9,14H2,1-2H3,(H,24,27)
InChIKeyDRUWMSBGPMFYLG-UHFFFAOYSA-N
XLogP5.23
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
CID 83273049
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylpropanamide
CID 93117460
2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 83288742
N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide
CID 98370312
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 6459013
2-(4-chlorophenoxy)-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 83279735
2-chloro-N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]benzamide
CID 91635121
N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]cyclobutanecarboxamide
CID 42808996
3-methyl-N-[2-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butyl]butanamide
CID 83280023
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
N-[(1R)-1-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-3-phenylpropanamide
CID 7451536
(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
CID 98370304

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide (CID 83280875) is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide is CCC(C)C(NC(=O)CCc1ccccc1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide?
The InChIKey is DRUWMSBGPMFYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-3-15(2)20(24-19(27)14-9-16-7-5-4-6-8-16)22-25-21(26-28-22)17-10-12-18(23)13-11-17/h4-8,10-13,15,20H,3,9,14H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide?
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide has a molecular weight of 397.91 g/mol, XLogP of 5.23, 8 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]-2-methylbutyl]-3-phenylpropanamide is sourced from PubChem (CID 83280875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).