2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide

C28H25FN8O3S — CID 166324689

About 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide

2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide (PubChem CID 166324689) has the molecular formula C28H25FN8O3S and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide
• PubChem CID: 166324689
• Molecular Formula: C28H25FN8O3S
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide
• SMILES: O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)C(=O)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1
• InChI: InChI=1S/C28H25FN8O3S/c29-18-6-4-17(5-7-18)22-16-37-27(32-22)41-28(33-37)35-13-11-34(12-14-35)26(40)24(38)30-19-8-9-21-20(15-19)25(39)36-10-2-1-3-23(36)31-21/h4-9,15-16H,1-3,10-14H2,(H,30,38)
• InChIKey: WDEVZVJTCXPYIN-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 117.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide?

The IUPAC name of 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide (CID 166324689) is 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide.

What is the SMILES notation for 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide?

The canonical SMILES for 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide is O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)C(=O)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1.

What is the InChIKey of 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide?

The InChIKey is WDEVZVJTCXPYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O3S/c29-18-6-4-17(5-7-18)22-16-37-27(32-22)41-28(33-37)35-13-11-34(12-14-35)26(40)24(38)30-19-8-9-21-20(15-19)25(39)36-10-2-1-3-23(36)31-21/h4-9,15-16H,1-3,10-14H2,(H,30,38).

What are the key properties of 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide?

2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide has a molecular weight of 572.63 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxo-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)acetamide is sourced from PubChem (CID 166324689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).