3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole

C20H23BrN2O — CID 155211958

IUPAC3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole
SMILESBrc1ccc(CCc2nc(C34CC5CC(CC(C5)C3)C4)no2)cc1
InChIInChI=1S/C20H23BrN2O/c21-17-4-1-13(2-5-17)3-6-18-22-19(23-24-18)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,4-5,14-16H,3,6-12H2
InChIKeyPKWJMQQRTIDOLS-UHFFFAOYSA-N
MW387.32 g/mol
LogP5.09
Rot. Bonds4

About 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole

3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole (PubChem CID 155211958) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole
PubChem CID155211958
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC Name3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole
SMILESBrc1ccc(CCc2nc(C34CC5CC(CC(C5)C3)C4)no2)cc1
InChIInChI=1S/C20H23BrN2O/c21-17-4-1-13(2-5-17)3-6-18-22-19(23-24-18)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,4-5,14-16H,3,6-12H2
InChIKeyPKWJMQQRTIDOLS-UHFFFAOYSA-N
XLogP5.09
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.32
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857488
[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119947905
3-(1-adamantyl)-5-chloro-1,2,4-oxadiazole
CID 62796411
3-(1-adamantyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 119947899
1-[5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859276
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
1-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62504830
2-[2-(4-bromophenyl)ethyl]-1,3-oxazole
CID 82481392
2-[4-(1-adamantyl)phenyl]ethyl-trichlorosilane
CID 12625988
1-[5-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855150
5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole
CID 79995140
4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340288

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole (CID 155211958) is 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole is Brc1ccc(CCc2nc(C34CC5CC(CC(C5)C3)C4)no2)cc1.
What is the InChIKey of 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is PKWJMQQRTIDOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O/c21-17-4-1-13(2-5-17)3-6-18-22-19(23-24-18)20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,4-5,14-16H,3,6-12H2.
What are the key properties of 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole?
3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 387.32 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155211958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).