5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C47H41FN8O4S2 — CID 159341461

About 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159341461) has the molecular formula C47H41FN8O4S2 and a molecular weight of 865.03 g/mol. Its IUPAC name is 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159341461
• Molecular Formula: C47H41FN8O4S2
• Molecular Weight: 865.03 g/mol
• Exact Mass: 864.27
• IUPAC Name: 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccc3ncnc(N4CCC(Cc5ccccc5)CC4)c3c2)S1.O=C1NC(=O)C(=Cc2ccc3ncnc(N4CCC(c5ccc(F)cc5)CC4)c3c2)S1
• InChI: InChI=1S/C24H22N4O2S.C23H19FN4O2S/c29-23-21(31-24(30)27-23)14-18-6-7-20-19(13-18)22(26-15-25-20)28-10-8-17(9-11-28)12-16-4-2-1-3-5-16;24-17-4-2-15(3-5-17)16-7-9-28(10-8-16)21-18-11-14(1-6-19(18)25-13-26-21)12-20-22(29)27-23(30)31-20/h1-7,13-15,17H,8-12H2,(H,27,29,30);1-6,11-13,16H,7-10H2,(H,27,29,30)
• InChIKey: LGEQFNAPNYMLBF-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 150.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.03
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159341461) is 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc3ncnc(N4CCC(Cc5ccccc5)CC4)c3c2)S1.O=C1NC(=O)C(=Cc2ccc3ncnc(N4CCC(c5ccc(F)cc5)CC4)c3c2)S1.

What is the InChIKey of 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is LGEQFNAPNYMLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S.C23H19FN4O2S/c29-23-21(31-24(30)27-23)14-18-6-7-20-19(13-18)22(26-15-25-20)28-10-8-17(9-11-28)12-16-4-2-1-3-5-16;24-17-4-2-15(3-5-17)16-7-9-28(10-8-16)21-18-11-14(1-6-19(18)25-13-26-21)12-20-22(29)27-23(30)31-20/h1-7,13-15,17H,8-12H2,(H,27,29,30);1-6,11-13,16H,7-10H2,(H,27,29,30).

What are the key properties of 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 865.03 g/mol, XLogP of 8.89, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-benzylpiperidin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-[4-(4-fluorophenyl)piperidin-1-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159341461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).