3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid

C11H17N3O2S — CID 43522291

IUPAC3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
SMILESCc1csc(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C11H17N3O2S/c1-9-8-17-11(12-9)14-6-4-13(5-7-14)3-2-10(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyVWGJEOFJXHVFDB-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.05
Rot. Bonds4

About 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid

3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid (PubChem CID 43522291) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
PubChem CID43522291
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
SMILESCc1csc(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C11H17N3O2S/c1-9-8-17-11(12-9)14-6-4-13(5-7-14)3-2-10(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyVWGJEOFJXHVFDB-UHFFFAOYSA-N
XLogP1.05
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid (CID 43522291) is 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid is Cc1csc(N2CCN(CCC(=O)O)CC2)n1.
What is the InChIKey of 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
The InChIKey is VWGJEOFJXHVFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-9-8-17-11(12-9)14-6-4-13(5-7-14)3-2-10(15)16/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid?
3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).