1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C17H19BrN2O2S — CID 51363090

IUPAC1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(CC(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H19BrN2O2S/c1-22-14-4-2-13(3-5-14)20-10-8-19(9-11-20)12-15(21)16-6-7-17(18)23-16/h2-7H,8-12H2,1H3
InChIKeyIYUCZBILQSUBGD-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.52
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 51363090) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID51363090
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(CC(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C17H19BrN2O2S/c1-22-14-4-2-13(3-5-14)20-10-8-19(9-11-20)12-15(21)16-6-7-17(18)23-16/h2-7H,8-12H2,1H3
InChIKeyIYUCZBILQSUBGD-UHFFFAOYSA-N
XLogP3.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 43227756
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
5-bromo-N-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55917672
1-(5-bromothiophen-2-yl)-2-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62774039
1-[5-(4-methoxyphenyl)thiophen-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861149
2-[4-(4-methoxyphenyl)piperazin-1-yl]acetohydrazide
CID 2755809
1-(5-bromothiophen-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836577
1-(5-bromothiophen-2-yl)-2-(5-methoxyindol-1-yl)ethanone
CID 62023000
propan-2-yl 2-[4-(4-methoxyphenyl)piperazin-1-yl]acetate
CID 60688983
1-[5-[4-(4-methoxyphenyl)piperazin-1-yl]thiophen-2-yl]ethanone
CID 1481764
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 3040739

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 51363090) is 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(CC(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is IYUCZBILQSUBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c1-22-14-4-2-13(3-5-14)20-10-8-19(9-11-20)12-15(21)16-6-7-17(18)23-16/h2-7H,8-12H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 395.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51363090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).