3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole

C17H18BrN3O2 — CID 91644382

IUPAC3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
SMILESCCc1noc(CC)c1Cc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C17H18BrN3O2/c1-3-14-13(15(4-2)22-20-14)10-17-19-16(21-23-17)9-11-6-5-7-12(18)8-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGEVAYQDEHXJGHB-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.13
Rot. Bonds6

About 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole

3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 91644382) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID91644382
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
SMILESCCc1noc(CC)c1Cc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C17H18BrN3O2/c1-3-14-13(15(4-2)22-20-14)10-17-19-16(21-23-17)9-11-6-5-7-12(18)8-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGEVAYQDEHXJGHB-UHFFFAOYSA-N
XLogP4.13
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

2-(3,5-Dimethyl-1,2-oxazol-4-YL)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-YL)ethyl]acetamide
CID 91907254
2-(3,5-Dimethyl-1,2-oxazol-4-YL)-1-{3-[(5-phenyl-1,2,4-oxadiazol-3-YL)methyl]pyrrolidin-1-YL}ethan-1-one
CID 91915851
3-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole
CID 126810227
5-[(3,5-Dimethyl-4-isoxazolyl)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 39805356
5-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 95899843
5-[(3,5-Diethyl-1,2-oxazol-4-yl)methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 126780483
5-[(3,5-Diethyl-1,2-oxazol-4-yl)methyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
CID 126782848
3-[1-(2,4-Difluorophenyl)cyclopentyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 139002635
3-[3-[(3-Bromo-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 139003809
3-(5-Methyl-1,2-oxazol-3-yl)-5-phenyl-1,2,4-oxadiazole
CID 2745191
N-ethyl-5-phenyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]isoxazole-3-carboxamide
CID 46994969
3-(4-Bromophenyl)-5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 16422737

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole (CID 91644382) is 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole is CCc1noc(CC)c1Cc1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is GEVAYQDEHXJGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-3-14-13(15(4-2)22-20-14)10-17-19-16(21-23-17)9-11-6-5-7-12(18)8-11/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole?
3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 376.25 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 91644382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).