N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C23H26BrN3O3 — CID 46442154

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(C(C)NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1Br
InChIInChI=1S/C23H26BrN3O3/c1-14(2)16-5-7-17(8-6-16)23-26-22(30-27-23)12-11-21(28)25-15(3)18-9-10-20(29-4)19(24)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,25,28)
InChIKeyGBGGEZCZGLFOCG-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.44
Rot. Bonds8

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 46442154) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID46442154
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(C(C)NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1Br
InChIInChI=1S/C23H26BrN3O3/c1-14(2)16-5-7-17(8-6-16)23-26-22(30-27-23)12-11-21(28)25-15(3)18-9-10-20(29-4)19(24)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,25,28)
InChIKeyGBGGEZCZGLFOCG-UHFFFAOYSA-N
XLogP5.44
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55651467
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]propanamide
CID 55748131
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide
CID 133209753
N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31066407
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46485160
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754420
N-[1-(3-bromophenyl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46585370
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 51220442
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 55797848
2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 119223600

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 46442154) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(C(C)NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is GBGGEZCZGLFOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-14(2)16-5-7-17(8-6-16)23-26-22(30-27-23)12-11-21(28)25-15(3)18-9-10-20(29-4)19(24)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,25,28).
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 472.38 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 46442154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).