(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

C27H30N6O5S — CID 56961223

About (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

(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 (PubChem CID 56961223) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 56961223
• Molecular Formula: C27H30N6O5S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.20
• IUPAC Name: (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
• SMILES: CCc1c(Oc2cccc(/C=C3\SC(=O)N(C)C3=O)c2)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1
• InChI: InChI=1S/C27H30N6O5S/c1-5-20-23(36-18-9-11-33(12-10-18)26-30-22(16(2)3)31-38-26)28-15-29-24(20)37-19-8-6-7-17(13-19)14-21-25(34)32(4)27(35)39-21/h6-8,13-16,18H,5,9-12H2,1-4H3/b21-14-
• InChIKey: SCYNTBAEVRJNFO-STZFKDTASA-N
• XLogP: 5.05
• TPSA: 123.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCc1c(Oc2cccc(/C=C3\SC(=O)N(C)C3=O)c2)ncnc1OC1CCN(c2nc(C(C)C)no2)CC1.

What is the InChIKey of (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?

The InChIKey is SCYNTBAEVRJNFO-STZFKDTASA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-5-20-23(36-18-9-11-33(12-10-18)26-30-22(16(2)3)31-38-26)28-15-29-24(20)37-19-8-6-7-17(13-19)14-21-25(34)32(4)27(35)39-21/h6-8,13-16,18H,5,9-12H2,1-4H3/b21-14-.

What are the key properties of (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?

(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 has a molecular weight of 550.64 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 56961223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).