1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

C17H20BrN3O4 — CID 86877541

IUPAC1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1cc(Br)oc1C(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1
InChIInChI=1S/C17H20BrN3O4/c1-10-8-14(18)24-16(10)17(23)21-6-4-20(5-7-21)15(22)9-13-11(2)19-25-12(13)3/h8H,4-7,9H2,1-3H3
InChIKeyMXTUYHMQGJTKEX-UHFFFAOYSA-N
MW410.27 g/mol
LogP2.48
Rot. Bonds3

About 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (PubChem CID 86877541) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
PubChem CID86877541
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1cc(Br)oc1C(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1
InChIInChI=1S/C17H20BrN3O4/c1-10-8-14(18)24-16(10)17(23)21-6-4-20(5-7-21)15(22)9-13-11(2)19-25-12(13)3/h8H,4-7,9H2,1-3H3
InChIKeyMXTUYHMQGJTKEX-UHFFFAOYSA-N
XLogP2.48
TPSA79.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 51075305
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
1-(4-cyclopropylidenepiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 121184167
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137342070
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-methylpiperazine-1-sulfonamide
CID 146122605
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
CID 146086674
1-[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877540
2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazin-1-yl]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 86879409
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-phenoxybenzoyl)piperazin-1-yl]ethanone
CID 86877703
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluoro-4-morpholin-4-ylbenzoyl)piperazin-1-yl]ethanone
CID 86896371
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 9363431
2-benzyl-6-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carbonyl]pyridazin-3-one
CID 86877419

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (CID 86877541) is 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is Cc1cc(Br)oc1C(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1.
What is the InChIKey of 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The InChIKey is MXTUYHMQGJTKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-10-8-14(18)24-16(10)17(23)21-6-4-20(5-7-21)15(22)9-13-11(2)19-25-12(13)3/h8H,4-7,9H2,1-3H3.
What are the key properties of 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 410.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-3-methylfuran-2-carbonyl)piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 86877541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).