1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone

C12H15BrN2O2S — CID 79954864

IUPAC1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(C)c(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O2S/c1-8-7-10(18-11(8)13)12(17)15-5-3-14(4-6-15)9(2)16/h7H,3-6H2,1-2H3
InChIKeyYEMNTICSGNPGOK-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.12
Rot. Bonds1

About 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone

1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 79954864) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID79954864
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(C)c(Br)s2)CC1
InChIInChI=1S/C12H15BrN2O2S/c1-8-7-10(18-11(8)13)12(17)15-5-3-14(4-6-15)9(2)16/h7H,3-6H2,1-2H3
InChIKeyYEMNTICSGNPGOK-UHFFFAOYSA-N
XLogP2.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 79954864) is 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(C)c(Br)s2)CC1.
What is the InChIKey of 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is YEMNTICSGNPGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-8-7-10(18-11(8)13)12(17)15-5-3-14(4-6-15)9(2)16/h7H,3-6H2,1-2H3.
What are the key properties of 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone?
1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 331.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-4-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 79954864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).