3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole

C15H18BrN3O — CID 104880995

IUPAC3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCC3CCNC3)n2)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-10-2-4-12(8-13(10)16)15-18-14(20-19-15)5-3-11-6-7-17-9-11/h2,4,8,11,17H,3,5-7,9H2,1H3
InChIKeyCONZDRBPOYXAIU-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.35
Rot. Bonds4

About 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole

3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole (PubChem CID 104880995) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
PubChem CID104880995
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCC3CCNC3)n2)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-10-2-4-12(8-13(10)16)15-18-14(20-19-15)5-3-11-6-7-17-9-11/h2,4,8,11,17H,3,5-7,9H2,1H3
InChIKeyCONZDRBPOYXAIU-UHFFFAOYSA-N
XLogP3.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Decylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 168275855
3-(4-Bromophenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 4001018
5-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 4962373
3-(2-Bromophenyl)-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole
CID 61700850
4-[3-(2-Bromophenyl)-1,2,4-oxadiazol-5-yl]piperidine hydrochloride
CID 86775464
(2S)-2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 99792894
N-[1-(2-bromophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 43077739
N-[(3-bromophenyl)methyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55690341
N-[(5-bromo-2-fluorophenyl)methyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55829100
N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55897003
N-[(3-bromo-5-fluorophenyl)methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55907269
N-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55907270

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole (CID 104880995) is 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(CCC3CCNC3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
The InChIKey is CONZDRBPOYXAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-10-2-4-12(8-13(10)16)15-18-14(20-19-15)5-3-11-6-7-17-9-11/h2,4,8,11,17H,3,5-7,9H2,1H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole?
3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole has a molecular weight of 336.23 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 104880995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).