3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C13H14BrN3O2 — CID 106950830

IUPAC3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@@H]3CCCN3)n2)cc1Br
InChIInChI=1S/C13H14BrN3O2/c1-18-11-5-4-8(7-9(11)14)12-16-13(19-17-12)10-3-2-6-15-10/h4-5,7,10,15H,2-3,6H2,1H3/t10-/m0/s1
InChIKeyKDPSROYDABZLDH-JTQLQIEISA-N
MW324.18 g/mol
LogP2.93
Rot. Bonds3

About 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 106950830) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID106950830
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc([C@@H]3CCCN3)n2)cc1Br
InChIInChI=1S/C13H14BrN3O2/c1-18-11-5-4-8(7-9(11)14)12-16-13(19-17-12)10-3-2-6-15-10/h4-5,7,10,15H,2-3,6H2,1H3/t10-/m0/s1
InChIKeyKDPSROYDABZLDH-JTQLQIEISA-N
XLogP2.93
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93251332
3-(3-bromo-4-methoxyphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 106950705
3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 106950858
3-(5-fluoro-2-methoxyphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 82624437
3-(4-methoxy-3,5-dimethylphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 82626027
3-(2-methoxyphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93093295
2-(3-bromo-4-methoxyphenyl)-4-pyrrolidin-2-yl-1,3-thiazole
CID 106951192
3-naphthalen-2-yl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900526
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388
3-(5-chloro-2-methoxyphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 102538095
6-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]naphthalen-2-ol
CID 137054165
3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 43627431

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 106950830) is 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is COc1ccc(-c2noc([C@@H]3CCCN3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is KDPSROYDABZLDH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-18-11-5-4-8(7-9(11)14)12-16-13(19-17-12)10-3-2-6-15-10/h4-5,7,10,15H,2-3,6H2,1H3/t10-/m0/s1.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 324.18 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 106950830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).