5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione

C23H24N4O5S — CID 87223727

IUPAC5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione
SMILESCC(=O)CN1C(=O)SC(=Cc2cccc(Oc3ncnc(OC4CCNCC4)c3C)c2)C1=O
InChIInChI=1S/C23H24N4O5S/c1-14(28)12-27-22(29)19(33-23(27)30)11-16-4-3-5-18(10-16)32-21-15(2)20(25-13-26-21)31-17-6-8-24-9-7-17/h3-5,10-11,13,17,24H,6-9,12H2,1-2H3
InChIKeyACHJNYRNOOGTMN-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.33
Rot. Bonds7

About 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione

5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 87223727) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione
PubChem CID87223727
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione
SMILESCC(=O)CN1C(=O)SC(=Cc2cccc(Oc3ncnc(OC4CCNCC4)c3C)c2)C1=O
InChIInChI=1S/C23H24N4O5S/c1-14(28)12-27-22(29)19(33-23(27)30)11-16-4-3-5-18(10-16)32-21-15(2)20(25-13-26-21)31-17-6-8-24-9-7-17/h3-5,10-11,13,17,24H,6-9,12H2,1-2H3
InChIKeyACHJNYRNOOGTMN-UHFFFAOYSA-N
XLogP3.33
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 87223817
2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 56959797
4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123232126
(5Z)-5-[[3-[6-(3-fluoropiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88920080
2-tert-butyl-4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 118249771
(5E)-5-[[3-[6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87223676
(5Z)-5-[[3-[5-ethyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 56961223
2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2170826
4-[6-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123193793
(5Z)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6509649
[4-[(Z)-[2,4-dioxo-3-(2-oxopropyl)-1,3-thiazolidin-5-ylidene]methyl]phenyl] formate
CID 160689702
tert-butyl 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490521

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione (CID 87223727) is 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione is CC(=O)CN1C(=O)SC(=Cc2cccc(Oc3ncnc(OC4CCNCC4)c3C)c2)C1=O.
What is the InChIKey of 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is ACHJNYRNOOGTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-14(28)12-27-22(29)19(33-23(27)30)11-16-4-3-5-18(10-16)32-21-15(2)20(25-13-26-21)31-17-6-8-24-9-7-17/h3-5,10-11,13,17,24H,6-9,12H2,1-2H3.
What are the key properties of 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione?
5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 468.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87223727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).