2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide

C27H25FN4O2S — CID 23795484

About 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide

2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 23795484) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
• PubChem CID: 23795484
• Molecular Formula: C27H25FN4O2S
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
• SMILES: O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc(N2CCCCC2)cc1
• InChI: InChI=1S/C27H25FN4O2S/c28-22-9-3-5-11-24(22)32-26(34)21-8-2-4-10-23(21)30-27(32)35-18-25(33)29-19-12-14-20(15-13-19)31-16-6-1-7-17-31/h2-5,8-15H,1,6-7,16-18H2,(H,29,33)
• InChIKey: VODJTFSTIAZCJR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?

The IUPAC name of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide (CID 23795484) is 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide.

What is the SMILES notation for 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?

The canonical SMILES for 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc(N2CCCCC2)cc1.

What is the InChIKey of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?

The InChIKey is VODJTFSTIAZCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c28-22-9-3-5-11-24(22)32-26(34)21-8-2-4-10-23(21)30-27(32)35-18-25(33)29-19-12-14-20(15-13-19)31-16-6-1-7-17-31/h2-5,8-15H,1,6-7,16-18H2,(H,29,33).

What are the key properties of 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide?

2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 488.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 23795484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).