4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one

C12H15BrN2O2S — CID 31097283

IUPAC4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one
SMILESO=C1CN(C(=O)CCCc2ccc(Br)s2)CCN1
InChIInChI=1S/C12H15BrN2O2S/c13-10-5-4-9(18-10)2-1-3-12(17)15-7-6-14-11(16)8-15/h4-5H,1-3,6-8H2,(H,14,16)
InChIKeyRZGMVCSROBWZMQ-UHFFFAOYSA-N
MW331.24 g/mol
LogP1.79
Rot. Bonds4

About 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one

4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one (PubChem CID 31097283) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one
PubChem CID31097283
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one
SMILESO=C1CN(C(=O)CCCc2ccc(Br)s2)CCN1
InChIInChI=1S/C12H15BrN2O2S/c13-10-5-4-9(18-10)2-1-3-12(17)15-7-6-14-11(16)8-15/h4-5H,1-3,6-8H2,(H,14,16)
InChIKeyRZGMVCSROBWZMQ-UHFFFAOYSA-N
XLogP1.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one?
The IUPAC name of 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one (CID 31097283) is 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one.
What is the SMILES notation for 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one?
The canonical SMILES for 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one is O=C1CN(C(=O)CCCc2ccc(Br)s2)CCN1.
What is the InChIKey of 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one?
The InChIKey is RZGMVCSROBWZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c13-10-5-4-9(18-10)2-1-3-12(17)15-7-6-14-11(16)8-15/h4-5H,1-3,6-8H2,(H,14,16).
What are the key properties of 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one?
4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one has a molecular weight of 331.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromothiophen-2-yl)butanoyl]piperazin-2-one is sourced from PubChem (CID 31097283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).