1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C17H15BrN2O3 — CID 95053152

IUPAC1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccccc1C1=NN(C(C)=O)[C@H](c2ccc(Br)cc2)O1
InChIInChI=1S/C17H15BrN2O3/c1-11(21)20-17(12-7-9-13(18)10-8-12)23-16(19-20)14-5-3-4-6-15(14)22-2/h3-10,17H,1-2H3/t17-/m0/s1
InChIKeyNFPZGMJKROSQIC-KRWDZBQOSA-N
MW375.22 g/mol
LogP3.70
Rot. Bonds3

About 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95053152) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID95053152
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccccc1C1=NN(C(C)=O)[C@H](c2ccc(Br)cc2)O1
InChIInChI=1S/C17H15BrN2O3/c1-11(21)20-17(12-7-9-13(18)10-8-12)23-16(19-20)14-5-3-4-6-15(14)22-2/h3-10,17H,1-2H3/t17-/m0/s1
InChIKeyNFPZGMJKROSQIC-KRWDZBQOSA-N
XLogP3.70
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(4-bromophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957384
1-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053093
1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053092
1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53004066
[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate
CID 53020470
1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577051
1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019724
1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 40772003
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712864
1-[5-(2-chlorophenyl)-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019707

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95053152) is 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccccc1C1=NN(C(C)=O)[C@H](c2ccc(Br)cc2)O1.
What is the InChIKey of 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is NFPZGMJKROSQIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-11(21)20-17(12-7-9-13(18)10-8-12)23-16(19-20)14-5-3-4-6-15(14)22-2/h3-10,17H,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 375.22 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95053152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).