3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid

C12H19N3O4S — CID 43521995

IUPAC3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CN2CSCC2=O)CC1
InChIInChI=1S/C12H19N3O4S/c16-10(7-15-9-20-8-11(15)17)14-5-3-13(4-6-14)2-1-12(18)19/h1-9H2,(H,18,19)
InChIKeyFYXHWYPDACDTNN-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.86
Rot. Bonds5

About 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid

3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid (PubChem CID 43521995) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid
PubChem CID43521995
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C(=O)CN2CSCC2=O)CC1
InChIInChI=1S/C12H19N3O4S/c16-10(7-15-9-20-8-11(15)17)14-5-3-13(4-6-14)2-1-12(18)19/h1-9H2,(H,18,19)
InChIKeyFYXHWYPDACDTNN-UHFFFAOYSA-N
XLogP-0.86
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-yl)acetic acid
CID 21151021
3-[[2-(4-Oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
CID 43354693
2-[4-[2-(4-Oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]acetic acid
CID 43521221
2-[4-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid
CID 43521378
3-[4-(2-Propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid
CID 43522056
3-[4-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]propanoic acid
CID 43522064
3-[4-(2-Oxo-1,3-thiazolidine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 43522091
3-[4-(2-Methylsulfanylacetyl)piperazin-1-yl]propanoic acid
CID 43522107
3-[4-(3-Methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid
CID 43522108
3-[Ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
CID 54898968
3-(n-Ethyl-2-(4-oxothiazolidin-3-yl)acetamido)propanoic acid
CID 54899113
Methyl 3-[ethyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoate
CID 54899461

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid (CID 43521995) is 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C(=O)CN2CSCC2=O)CC1.
What is the InChIKey of 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid?
The InChIKey is FYXHWYPDACDTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c16-10(7-15-9-20-8-11(15)17)14-5-3-13(4-6-14)2-1-12(18)19/h1-9H2,(H,18,19).
What are the key properties of 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid?
3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid has a molecular weight of 301.37 g/mol, XLogP of -0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43521995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).