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

C19H18BrN3O4 — CID 40910798

IUPAC(2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCOc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H18BrN3O4/c1-12(26-16-9-5-14(20)6-10-16)19(24)21-11-17-22-18(23-27-17)13-3-7-15(25-2)8-4-13/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyIEOGKMGQOYOPDX-LBPRGKRZSA-N
MW432.27 g/mol
LogP3.59
Rot. Bonds7

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

(2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (PubChem CID 40910798) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is (2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
PubChem CID40910798
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name(2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
SMILESCOc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H18BrN3O4/c1-12(26-16-9-5-14(20)6-10-16)19(24)21-11-17-22-18(23-27-17)13-3-7-15(25-2)8-4-13/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyIEOGKMGQOYOPDX-LBPRGKRZSA-N
XLogP3.59
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 2992810
2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 50875020
2-(4-methoxyphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132657251
(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
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
(2R)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylphenoxy)propanamide
CID 8894845
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 56923225
(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 7393230
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methylphenoxy)propanamide
CID 132660664
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17358710
(2S)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide (CID 40910798) is (2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is COc1ccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of (2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
The InChIKey is IEOGKMGQOYOPDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-12(26-16-9-5-14(20)6-10-16)19(24)21-11-17-22-18(23-27-17)13-3-7-15(25-2)8-4-13/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide?
(2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide has a molecular weight of 432.27 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 40910798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).