4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide

C36H31Br2N5O4S — CID 46854855

About 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide (PubChem CID 46854855) has the molecular formula C36H31Br2N5O4S and a molecular weight of 789.55 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 46854855
• Molecular Formula: C36H31Br2N5O4S
• Molecular Weight: 789.55 g/mol
• Exact Mass: 787.05
• IUPAC Name: 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide
• SMILES: O=C(NN1C(=O)C(CN2CCCCC2)SC1c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
• InChI: InChI=1S/C36H31Br2N5O4S/c37-24-19-27-31(28(38)20-24)39-32(22-9-3-1-4-10-22)42(34(27)46)25-15-13-23(14-16-25)33(45)40-43-35(47)30(21-41-17-7-2-8-18-41)48-36(43)26-11-5-6-12-29(26)44/h1,3-6,9-16,19-20,30,36,44H,2,7-8,17-18,21H2,(H,40,45)
• InChIKey: PHXFGDWENVUGTA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.55
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide (CID 46854855) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)C(CN2CCCCC2)SC1c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.

What is the InChIKey of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is PHXFGDWENVUGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Br2N5O4S/c37-24-19-27-31(28(38)20-24)39-32(22-9-3-1-4-10-22)42(34(27)46)25-15-13-23(14-16-25)33(45)40-43-35(47)30(21-41-17-7-2-8-18-41)48-36(43)26-11-5-6-12-29(26)44/h1,3-6,9-16,19-20,30,36,44H,2,7-8,17-18,21H2,(H,40,45).

What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide?

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 789.55 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 46854855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).