1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one

C12H17BrN2OS — CID 116924126

IUPAC1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C12H17BrN2OS/c1-12(2,15-7-5-14-6-8-15)11(16)9-3-4-10(13)17-9/h3-4,14H,5-8H2,1-2H3
InChIKeyZLHDPJAPVWWTJZ-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.38
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one

1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one (PubChem CID 116924126) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
PubChem CID116924126
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C12H17BrN2OS/c1-12(2,15-7-5-14-6-8-15)11(16)9-3-4-10(13)17-9/h3-4,14H,5-8H2,1-2H3
InChIKeyZLHDPJAPVWWTJZ-UHFFFAOYSA-N
XLogP2.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one (CID 116924126) is 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one is CC(C)(C(=O)c1ccc(Br)s1)N1CCNCC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one?
The InChIKey is ZLHDPJAPVWWTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-12(2,15-7-5-14-6-8-15)11(16)9-3-4-10(13)17-9/h3-4,14H,5-8H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one?
1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one has a molecular weight of 317.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 116924126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).