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

C12H15BrN2O3S — CID 61075431

IUPACmethyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-18-11(16)8-14-4-6-15(7-5-14)12(17)9-2-3-10(13)19-9/h2-3H,4-8H2,1H3
InChIKeyDJVUXBFTHOFAGT-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.44
Rot. Bonds3

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

methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate (PubChem CID 61075431) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate
PubChem CID61075431
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Namemethyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O3S/c1-18-11(16)8-14-4-6-15(7-5-14)12(17)9-2-3-10(13)19-9/h2-3H,4-8H2,1H3
InChIKeyDJVUXBFTHOFAGT-UHFFFAOYSA-N
XLogP1.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
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 ≤ 105

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Related Compounds

1-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60776287
2-(4-acetylpiperazin-1-yl)-1-(5-bromothiophen-2-yl)ethanone
CID 43227756
2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279010
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26756626
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778193
methyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 60732940
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
(5-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563118
1-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805994
(5-bromothiophen-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304624
methyl 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]acetate
CID 63050127
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55473850

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate (CID 61075431) is methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate?
The InChIKey is DJVUXBFTHOFAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-18-11(16)8-14-4-6-15(7-5-14)12(17)9-2-3-10(13)19-9/h2-3H,4-8H2,1H3.
What are the key properties of methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate?
methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate has a molecular weight of 347.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 61075431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).