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

C20H20BrN3O3 — CID 97267531

IUPAC(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1C
InChIInChI=1S/C20H20BrN3O3/c1-12-7-8-17(9-13(12)2)26-14(3)20(25)22-11-18-23-19(24-27-18)15-5-4-6-16(21)10-15/h4-10,14H,11H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyHTULUHHGNHLRQR-AWEZNQCLSA-N
MW430.30 g/mol
LogP4.20
Rot. Bonds6

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

(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide (PubChem CID 97267531) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is (2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
PubChem CID97267531
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1C
InChIInChI=1S/C20H20BrN3O3/c1-12-7-8-17(9-13(12)2)26-14(3)20(25)22-11-18-23-19(24-27-18)15-5-4-6-16(21)10-15/h4-10,14H,11H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyHTULUHHGNHLRQR-AWEZNQCLSA-N
XLogP4.20
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267532
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 97267442
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267394
(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 7393230
(2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 40910798
2-(2,4-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 50875003
3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895415
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 2992810
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 132660171
(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylphenoxy)propanamide
CID 8894845
N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083214
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylphenoxy)propanamide
CID 132660664

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide?
The IUPAC name of (2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide (CID 97267531) is (2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide is Cc1ccc(O[C@@H](C)C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1C.
What is the InChIKey of (2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide?
The InChIKey is HTULUHHGNHLRQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-12-7-8-17(9-13(12)2)26-14(3)20(25)22-11-18-23-19(24-27-18)15-5-4-6-16(21)10-15/h4-10,14H,11H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide?
(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide has a molecular weight of 430.30 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide is sourced from PubChem (CID 97267531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).