1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C24H28BrN3O2 — CID 4310727

IUPAC1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc(-c3ccc(Br)cc3)no2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28BrN3O2/c25-20-3-1-18(2-4-20)21-26-22(30-27-21)19-5-7-28(8-6-19)23(29)24-12-15-9-16(13-24)11-17(10-15)14-24/h1-4,15-17,19H,5-14H2
InChIKeyZQEXQGAJXGNXBL-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.42
Rot. Bonds3

About 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 4310727) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID4310727
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC Name1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(N1CCC(c2nc(-c3ccc(Br)cc3)no2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28BrN3O2/c25-20-3-1-18(2-4-20)21-26-22(30-27-21)19-5-7-28(8-6-19)23(29)24-12-15-9-16(13-24)11-17(10-15)14-24/h1-4,15-17,19H,5-14H2
InChIKeyZQEXQGAJXGNXBL-UHFFFAOYSA-N
XLogP5.42
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760259
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-tert-butylpiperidine-1-carboxamide
CID 42760759
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 42764789
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 93100921
(1-methylcyclopropyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 136514881
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-bromobenzamide
CID 108550551
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
N-(1-adamantyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3295776
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358
N-(4-fluorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 50769479
(2S)-2-[3-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192911

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 4310727) is 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is O=C(N1CCC(c2nc(-c3ccc(Br)cc3)no2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is ZQEXQGAJXGNXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c25-20-3-1-18(2-4-20)21-26-22(30-27-21)19-5-7-28(8-6-19)23(29)24-12-15-9-16(13-24)11-17(10-15)14-24/h1-4,15-17,19H,5-14H2.
What are the key properties of 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 470.41 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 4310727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).