3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one

C12H20N2O3S — CID 43421215

IUPAC3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
SMILESO=C1SCCN1CCC(=O)N1CCCCC1CO
InChIInChI=1S/C12H20N2O3S/c15-9-10-3-1-2-5-14(10)11(16)4-6-13-7-8-18-12(13)17/h10,15H,1-9H2
InChIKeyJVEPQUNSQLHGRO-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.92
Rot. Bonds4

About 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one

3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one (PubChem CID 43421215) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
PubChem CID43421215
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
SMILESO=C1SCCN1CCC(=O)N1CCCCC1CO
InChIInChI=1S/C12H20N2O3S/c15-9-10-3-1-2-5-14(10)11(16)4-6-13-7-8-18-12(13)17/h10,15H,1-9H2
InChIKeyJVEPQUNSQLHGRO-UHFFFAOYSA-N
XLogP0.92
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.92
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

methyl 2-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-2-yl]acetate
CID 61010538
1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 116636331
2-methyl-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 79363684
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyridin-2-one
CID 116636217
1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
CID 116635836
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116635896
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
3-[1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]propanoic acid
CID 62217303

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one (CID 43421215) is 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one is O=C1SCCN1CCC(=O)N1CCCCC1CO.
What is the InChIKey of 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
The InChIKey is JVEPQUNSQLHGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-9-10-3-1-2-5-14(10)11(16)4-6-13-7-8-18-12(13)17/h10,15H,1-9H2.
What are the key properties of 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one has a molecular weight of 272.37 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 43421215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).