3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C14H16BrN3O2 — CID 106950718

IUPAC3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3(C)CCNC3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O2/c1-14(5-6-16-8-14)13-17-12(18-20-13)9-3-4-11(19-2)10(15)7-9/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyLMTMHUWKKOYEEO-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.76
Rot. Bonds3

About 3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 106950718) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID106950718
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3(C)CCNC3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O2/c1-14(5-6-16-8-14)13-17-12(18-20-13)9-3-4-11(19-2)10(15)7-9/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyLMTMHUWKKOYEEO-UHFFFAOYSA-N
XLogP2.76
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 82810491
3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 115565653
3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63144733
3-(2-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63145179
3-(2-bromo-4-fluorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 107280145
4-[5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136889000
3-(4-methylphenyl)-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 63123728
3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 106950830
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
3-(2-methylfuran-3-yl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 113453228
3-(3-ethoxyphenyl)-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 63138006
5-(4-methylpiperidin-4-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 63123750

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 106950718) is 3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C3(C)CCNC3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is LMTMHUWKKOYEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-14(5-6-16-8-14)13-17-12(18-20-13)9-3-4-11(19-2)10(15)7-9/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(3-bromo-4-methoxyphenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 338.21 g/mol, XLogP of 2.76, 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-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106950718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).