(5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one

C26H26N2O2S — CID 6527762

About (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one

(5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 6527762) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one
• PubChem CID: 6527762
• Molecular Formula: C26H26N2O2S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.17
• IUPAC Name: (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one
• SMILES: CC1Oc2ccccc2C=C1/C=C1/SC(N2CCC(Cc3ccccc3)CC2)=NC1=O
• InChI: InChI=1S/C26H26N2O2S/c1-18-22(16-21-9-5-6-10-23(21)30-18)17-24-25(29)27-26(31-24)28-13-11-20(12-14-28)15-19-7-3-2-4-8-19/h2-10,16-18,20H,11-15H2,1H3/b24-17+
• InChIKey: DLFOSBWPLUPUBC-JJIBRWJFSA-N
• XLogP: 5.32
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one (CID 6527762) is (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one is CC1Oc2ccccc2C=C1/C=C1/SC(N2CCC(Cc3ccccc3)CC2)=NC1=O.

What is the InChIKey of (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?

The InChIKey is DLFOSBWPLUPUBC-JJIBRWJFSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-18-22(16-21-9-5-6-10-23(21)30-18)17-24-25(29)27-26(31-24)28-13-11-20(12-14-28)15-19-7-3-2-4-8-19/h2-10,16-18,20H,11-15H2,1H3/b24-17+.

What are the key properties of (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one?

(5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 430.57 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-benzylpiperidin-1-yl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 6527762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).