[1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone

C23H26BrN3O3 — CID 112826249

IUPAC[1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1ccc(C(=O)C2CCN(Cc3nnc(-c4ccc(Br)o4)o3)CC2)cc1
InChIInChI=1S/C23H26BrN3O3/c1-15(2)13-16-3-5-17(6-4-16)22(28)18-9-11-27(12-10-18)14-21-25-26-23(30-21)19-7-8-20(24)29-19/h3-8,15,18H,9-14H2,1-2H3
InChIKeyWLQIWCWZVIHTDA-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.39
Rot. Bonds7

About [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone

[1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone (PubChem CID 112826249) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone.

Molecular Properties

Compound Name[1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
PubChem CID112826249
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name[1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1ccc(C(=O)C2CCN(Cc3nnc(-c4ccc(Br)o4)o3)CC2)cc1
InChIInChI=1S/C23H26BrN3O3/c1-15(2)13-16-3-5-17(6-4-16)22(28)18-9-11-27(12-10-18)14-21-25-26-23(30-21)19-7-8-20(24)29-19/h3-8,15,18H,9-14H2,1-2H3
InChIKeyWLQIWCWZVIHTDA-UHFFFAOYSA-N
XLogP5.39
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 43441609
[1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55703317
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
CID 60500740
1,3-dimethyl-6-[[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 55703742
2-[4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 18209846
[1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylpiperidin-3-yl]methanamine
CID 114961309
2-(5-bromofuran-2-yl)-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 94015010
[1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-yl]methanol
CID 60670196
2-(5-bromofuran-2-yl)-5-[[(3R)-3-methylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 104975633
[4-(2-methylpropyl)phenyl]-(oxan-4-yl)methanone
CID 62906178
2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112841566
N-(methylcarbamoyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetamide
CID 55850203

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone?
The IUPAC name of [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone (CID 112826249) is [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone.
What is the SMILES notation for [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone?
The canonical SMILES for [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone is CC(C)Cc1ccc(C(=O)C2CCN(Cc3nnc(-c4ccc(Br)o4)o3)CC2)cc1.
What is the InChIKey of [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone?
The InChIKey is WLQIWCWZVIHTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-15(2)13-16-3-5-17(6-4-16)22(28)18-9-11-27(12-10-18)14-21-25-26-23(30-21)19-7-8-20(24)29-19/h3-8,15,18H,9-14H2,1-2H3.
What are the key properties of [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone?
[1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone has a molecular weight of 472.38 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone is sourced from PubChem (CID 112826249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).