(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C25H28N2O3S — CID 126150201

IUPAC(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(N2CCCCC2)ccc1/C=C1/SC(=O)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C25H28N2O3S/c1-30-22-18-21(26-14-6-3-7-15-26)13-12-20(22)17-23-24(28)27(25(29)31-23)16-8-11-19-9-4-2-5-10-19/h2,4-5,9-10,12-13,17-18H,3,6-8,11,14-16H2,1H3/b23-17+
InChIKeyNJIIRMZZNYEGOG-HAVVHWLPSA-N
MW436.58 g/mol
LogP5.35
Rot. Bonds7

About (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126150201) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126150201
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(N2CCCCC2)ccc1/C=C1/SC(=O)N(CCCc2ccccc2)C1=O
InChIInChI=1S/C25H28N2O3S/c1-30-22-18-21(26-14-6-3-7-15-26)13-12-20(22)17-23-24(28)27(25(29)31-23)16-8-11-19-9-4-2-5-10-19/h2,4-5,9-10,12-13,17-18H,3,6-8,11,14-16H2,1H3/b23-17+
InChIKeyNJIIRMZZNYEGOG-HAVVHWLPSA-N
XLogP5.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126070600
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 2929923
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 1319872
ethyl 2-[(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126246735
(5Z)-3-(2-phenylethyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126014629
N-(3-fluorophenyl)-2-[(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126249691
(5Z)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126238133
2-[(5Z)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 126258544
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126133888
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126131817
(5Z)-5-benzylidene-3-[2-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2318333
3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 3434872

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126150201) is (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is COc1cc(N2CCCCC2)ccc1/C=C1/SC(=O)N(CCCc2ccccc2)C1=O.
What is the InChIKey of (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is NJIIRMZZNYEGOG-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-30-22-18-21(26-14-6-3-7-15-26)13-12-20(22)17-23-24(28)27(25(29)31-23)16-8-11-19-9-4-2-5-10-19/h2,4-5,9-10,12-13,17-18H,3,6-8,11,14-16H2,1H3/b23-17+.
What are the key properties of (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 436.58 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126150201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).