N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide

C22H24BrN3O3 — CID 98370312

IUPACN-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide
SMILESCC[C@H](C)[C@@H](NC(=O)COCc1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C22H24BrN3O3/c1-3-15(2)20(24-19(27)14-28-13-16-7-5-4-6-8-16)22-25-21(26-29-22)17-9-11-18(23)12-10-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,24,27)/t15-,20+/m0/s1
InChIKeyOKCIGBKWJZVLEY-MGPUTAFESA-N
MW458.36 g/mol
LogP4.92
Rot. Bonds9

About N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide

N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide (PubChem CID 98370312) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide
PubChem CID98370312
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC NameN-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide
SMILESCC[C@H](C)[C@@H](NC(=O)COCc1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C22H24BrN3O3/c1-3-15(2)20(24-19(27)14-28-13-16-7-5-4-6-8-16)22-25-21(26-29-22)17-9-11-18(23)12-10-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,24,27)/t15-,20+/m0/s1
InChIKeyOKCIGBKWJZVLEY-MGPUTAFESA-N
XLogP4.92
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
CID 98370304
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
CID 83280875
N-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-phenylmethoxyacetamide
CID 83272633
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
CID 98234869
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylpropanamide
CID 93117460
N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]cyclobutanecarboxamide
CID 42808996
2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 83288742
N-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
CID 83273049
3-methyl-N-[2-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butyl]butanamide
CID 83280023
N-[(2S)-butan-2-yl]-2-phenylmethoxyacetamide
CID 95358537
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
CID 42797778
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chlorobenzamide
CID 98234867

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide (CID 98370312) is N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide is CC[C@H](C)[C@@H](NC(=O)COCc1ccccc1)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide?
The InChIKey is OKCIGBKWJZVLEY-MGPUTAFESA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-3-15(2)20(24-19(27)14-28-13-16-7-5-4-6-8-16)22-25-21(26-29-22)17-9-11-18(23)12-10-17/h4-12,15,20H,3,13-14H2,1-2H3,(H,24,27)/t15-,20+/m0/s1.
What are the key properties of N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide?
N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide has a molecular weight of 458.36 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 98370312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).