1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone

C12H15BrN2O3S — CID 60776287

IUPAC1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-18-8-11(16)14-4-6-15(7-5-14)12(17)9-2-3-10(13)19-9/h2-3H,4-8H2,1H3
InChIKeyURPGUBOOGOPOQJ-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.44
Rot. Bonds3

About 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone

1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 60776287) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
PubChem CID60776287
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-18-8-11(16)14-4-6-15(7-5-14)12(17)9-2-3-10(13)19-9/h2-3H,4-8H2,1H3
InChIKeyURPGUBOOGOPOQJ-UHFFFAOYSA-N
XLogP1.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805994
methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate
CID 61075431
1-[4-(2-bromofuran-3-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 106853497
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778193
1-(aziridin-1-yl)-4-(5-bromothiophen-2-yl)butane-1,4-dione
CID 82124402
1-[4-(2,4-dibromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 103882529
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
2-methoxy-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97370699
1-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776285
(5-bromothiophen-2-yl)-(4-methylidenepiperidin-1-yl)methanone
CID 131160226
1-[4-(3-bromo-4-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 103841681
1-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 78891868

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone (CID 60776287) is 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is URPGUBOOGOPOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-18-8-11(16)14-4-6-15(7-5-14)12(17)9-2-3-10(13)19-9/h2-3H,4-8H2,1H3.
What are the key properties of 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone?
1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 347.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 60776287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).