3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid

C14H22N2O4S — CID 62217303

IUPAC3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C14H22N2O4S/c17-12(5-8-16-9-10-21-14(16)20)15-6-3-11(4-7-15)1-2-13(18)19/h11H,1-10H2,(H,18,19)
InChIKeyLPNIVSUAECZPPU-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.65
Rot. Bonds6

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

3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid (PubChem CID 62217303) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid
PubChem CID62217303
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C14H22N2O4S/c17-12(5-8-16-9-10-21-14(16)20)15-6-3-11(4-7-15)1-2-13(18)19/h11H,1-10H2,(H,18,19)
InChIKeyLPNIVSUAECZPPU-UHFFFAOYSA-N
XLogP1.65
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-thiazolidin-2-one
CID 55436106
3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
CID 60844189
2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 79363684
3-[1-(thiomorpholine-4-carbonyl)piperidin-4-yl]propanoic acid
CID 55049567
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 46636580
3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid
CID 62217126
3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]propanoic acid
CID 62215948
(3R)-3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]butanoic acid
CID 93310556
3-[3-oxo-3-(4-pyrazin-2-ylpiperazin-1-yl)propyl]-1,3-thiazolidin-2-one
CID 18154900
N-cyclopentyloxy-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 83202689
3-[1-(3-methoxy-3-methylbutanoyl)piperidin-4-yl]propanoic acid
CID 103018528
3-[3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 9488494

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid (CID 62217303) is 3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)CCN2CCSC2=O)CC1.
What is the InChIKey of 3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid?
The InChIKey is LPNIVSUAECZPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c17-12(5-8-16-9-10-21-14(16)20)15-6-3-11(4-7-15)1-2-13(18)19/h11H,1-10H2,(H,18,19).
What are the key properties of 3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid?
3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62217303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).