2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

C21H24BrN5O2 — CID 37408150

IUPAC2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CN3CCN(c4ccc(Br)cn4)CC3)c2C)no1
InChIInChI=1S/C21H24BrN5O2/c1-14-10-18(16(3)27(14)21-11-15(2)29-24-21)19(28)13-25-6-8-26(9-7-25)20-5-4-17(22)12-23-20/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyCTCITKLBRYGVDL-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.55
Rot. Bonds5

About 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone

2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (PubChem CID 37408150) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
PubChem CID37408150
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CN3CCN(c4ccc(Br)cn4)CC3)c2C)no1
InChIInChI=1S/C21H24BrN5O2/c1-14-10-18(16(3)27(14)21-11-15(2)29-24-21)19(28)13-25-6-8-26(9-7-25)20-5-4-17(22)12-23-20/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyCTCITKLBRYGVDL-UHFFFAOYSA-N
XLogP3.55
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone with MolForge

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Related Compounds

2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 34915759
2-(4-bromophenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7815687
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 8621485
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 136512574
1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819803
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630370
2-(2-bromo-4-methylphenoxy)-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 7949277
N-(5-bromo-2-pyridinyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 55469538
1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626615
1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498550
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 2672240
1-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 155948615

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (CID 37408150) is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is Cc1cc(-n2c(C)cc(C(=O)CN3CCN(c4ccc(Br)cn4)CC3)c2C)no1.
What is the InChIKey of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The InChIKey is CTCITKLBRYGVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-14-10-18(16(3)27(14)21-11-15(2)29-24-21)19(28)13-25-6-8-26(9-7-25)20-5-4-17(22)12-23-20/h4-5,10-12H,6-9,13H2,1-3H3.
What are the key properties of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone has a molecular weight of 458.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 37408150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).