(5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

C25H25N3O3S — CID 40971652

IUPAC(5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/C=C/c2ccccc2)C(=O)N1CCC(=O)N1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C25H25N3O3S/c29-23(27-16-5-4-12-21(27)20-11-7-15-26-18-20)14-17-28-24(30)22(32-25(28)31)13-6-10-19-8-2-1-3-9-19/h1-3,6-11,13,15,18,21H,4-5,12,14,16-17H2/b10-6+,22-13+/t21-/m1/s1
InChIKeyOIWRLAIBPZVXIZ-CTYOZDGLSA-N
MW447.56 g/mol
LogP4.82
Rot. Bonds6

About (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 40971652) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
PubChem CID40971652
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name(5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/C=C/c2ccccc2)C(=O)N1CCC(=O)N1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C25H25N3O3S/c29-23(27-16-5-4-12-21(27)20-11-7-15-26-18-20)14-17-28-24(30)22(32-25(28)31)13-6-10-19-8-2-1-3-9-19/h1-3,6-11,13,15,18,21H,4-5,12,14,16-17H2/b10-6+,22-13+/t21-/m1/s1
InChIKeyOIWRLAIBPZVXIZ-CTYOZDGLSA-N
XLogP4.82
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 92949535
5-[(2-fluorophenyl)methylidene]-3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-1,3-thiazolidine-2,4-dione
CID 4894257
3-[3-oxo-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 171135285
(5E)-5-[(2-chlorophenyl)methylidene]-3-[2-oxo-2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 92949320
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 41068290
(5E)-5-benzylidene-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730710
(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 6237256
2-[3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 42921889
3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 4969928
(5E)-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 6226853
(5E)-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 92946591
1-[3-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-4-carboxylic acid
CID 4912713

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (CID 40971652) is (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/C=C/c2ccccc2)C(=O)N1CCC(=O)N1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OIWRLAIBPZVXIZ-CTYOZDGLSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-23(27-16-5-4-12-21(27)20-11-7-15-26-18-20)14-17-28-24(30)22(32-25(28)31)13-6-10-19-8-2-1-3-9-19/h1-3,6-11,13,15,18,21H,4-5,12,14,16-17H2/b10-6+,22-13+/t21-/m1/s1.
What are the key properties of (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 447.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 40971652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).