3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid

C12H17BrN2O2S — CID 43397028

IUPAC3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H17BrN2O2S/c13-11-2-1-10(18-11)9-15-7-5-14(6-8-15)4-3-12(16)17/h1-2H,3-9H2,(H,16,17)
InChIKeyRNBUJVRILMVPJN-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.10
Rot. Bonds5

About 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid

3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 43397028) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID43397028
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H17BrN2O2S/c13-11-2-1-10(18-11)9-15-7-5-14(6-8-15)4-3-12(16)17/h1-2H,3-9H2,(H,16,17)
InChIKeyRNBUJVRILMVPJN-UHFFFAOYSA-N
XLogP2.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid (CID 43397028) is 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is RNBUJVRILMVPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c13-11-2-1-10(18-11)9-15-7-5-14(6-8-15)4-3-12(16)17/h1-2H,3-9H2,(H,16,17).
What are the key properties of 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 333.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43397028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).