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

C22H22BrN3O2 — CID 98370304

IUPAC(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
SMILESCC[C@H](C)[C@@H](NC(=O)/C=C/c1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C22H22BrN3O2/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/h4-15,20H,3H2,1-2H3,(H,24,27)/b14-9+/t15-,20+/m0/s1
InChIKeyMIEJPGXSMSNVDK-ZIQUOCRMSA-N
MW440.34 g/mol
LogP5.42
Rot. Bonds7

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

(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide (PubChem CID 98370304) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is (E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
PubChem CID98370304
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
SMILESCC[C@H](C)[C@@H](NC(=O)/C=C/c1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C22H22BrN3O2/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/h4-15,20H,3H2,1-2H3,(H,24,27)/b14-9+/t15-,20+/m0/s1
InChIKeyMIEJPGXSMSNVDK-ZIQUOCRMSA-N
XLogP5.42
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide
CID 98370312
N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide
CID 171136426
2-chloro-N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 83288742
N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]cyclobutanecarboxamide
CID 42808996
(E)-N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 97413897
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 171136494
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylpropanamide
CID 83280875
(E)-3-phenyl-N-[(1R)-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
CID 97413863
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
CID 98234869
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chlorobenzamide
CID 98234867
3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole
CID 90311133
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide (CID 98370304) is (E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide is CC[C@H](C)[C@@H](NC(=O)/C=C/c1ccccc1)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of (E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide?
The InChIKey is MIEJPGXSMSNVDK-ZIQUOCRMSA-N. The full InChI is InChI=1S/C22H22BrN3O2/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/h4-15,20H,3H2,1-2H3,(H,24,27)/b14-9+/t15-,20+/m0/s1.
What are the key properties of (E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide?
(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide has a molecular weight of 440.34 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 98370304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).