(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide

C21H22BrN3O3 — CID 97267442

IUPAC(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide
SMILESCc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1
InChIInChI=1S/C21H22BrN3O3/c1-12-8-13(2)14(3)18(9-12)27-15(4)21(26)23-11-19-24-20(25-28-19)16-6-5-7-17(22)10-16/h5-10,15H,11H2,1-4H3,(H,23,26)/t15-/m1/s1
InChIKeyNONNULITZKWIFM-OAHLLOKOSA-N
MW444.33 g/mol
LogP4.51
Rot. Bonds6

About (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide

(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide (PubChem CID 97267442) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide
PubChem CID97267442
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide
SMILESCc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1
InChIInChI=1S/C21H22BrN3O3/c1-12-8-13(2)14(3)18(9-12)27-15(4)21(26)23-11-19-24-20(25-28-19)16-6-5-7-17(22)10-16/h5-10,15H,11H2,1-4H3,(H,23,26)/t15-/m1/s1
InChIKeyNONNULITZKWIFM-OAHLLOKOSA-N
XLogP4.51
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 132660171
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267532
(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267531
2-(2,4-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 50875003
(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 7393230
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267394
(2R)-2-(2,4-dichlorophenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8874789
(2S)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100649436
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 2992810
(2R)-N-[(2-methylphenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92675244
(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylphenoxy)propanamide
CID 8894845
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
CID 50874702

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The IUPAC name of (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide (CID 97267442) is (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide.
What is the SMILES notation for (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The canonical SMILES for (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide is Cc1cc(C)c(C)c(O[C@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)c1.
What is the InChIKey of (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide?
The InChIKey is NONNULITZKWIFM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-12-8-13(2)14(3)18(9-12)27-15(4)21(26)23-11-19-24-20(25-28-19)16-6-5-7-17(22)10-16/h5-10,15H,11H2,1-4H3,(H,23,26)/t15-/m1/s1.
What are the key properties of (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide?
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide has a molecular weight of 444.33 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide is sourced from PubChem (CID 97267442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).