2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

C21H23BrN4O2 — CID 95181599

IUPAC2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C21H23BrN4O2/c1-2-17-6-3-4-13-26(17)19(27)14-25-12-5-7-18(25)21-23-20(24-28-21)15-8-10-16(22)11-9-15/h5,7-12,17H,2-4,6,13-14H2,1H3/t17-/m1/s1
InChIKeyZCBFENXAXYGBOC-QGZVFWFLSA-N
MW443.35 g/mol
LogP4.76
Rot. Bonds5

About 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone

2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (PubChem CID 95181599) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
PubChem CID95181599
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
SMILESCC[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C21H23BrN4O2/c1-2-17-6-3-4-13-26(17)19(27)14-25-12-5-7-18(25)21-23-20(24-28-21)15-8-10-16(22)11-9-15/h5,7-12,17H,2-4,6,13-14H2,1H3/t17-/m1/s1
InChIKeyZCBFENXAXYGBOC-QGZVFWFLSA-N
XLogP4.76
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 46806674
1-[2-(2-ethylazepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 104691186
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-ethylpiperidin-1-yl)methanone
CID 17252757
2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-fluorophenyl)acetamide
CID 50925960
2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 50925942
2-[2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-morpholin-4-ylethanone
CID 71802692
4-bromo-N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 51147871
[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 3557408
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818683
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 682215
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
CID 4283064
1-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 812538

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone (CID 95181599) is 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is CC[C@@H]1CCCCN1C(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
The InChIKey is ZCBFENXAXYGBOC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-2-17-6-3-4-13-26(17)19(27)14-25-12-5-7-18(25)21-23-20(24-28-21)15-8-10-16(22)11-9-15/h5,7-12,17H,2-4,6,13-14H2,1H3/t17-/m1/s1.
What are the key properties of 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone?
2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone has a molecular weight of 443.35 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 95181599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).