2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one

C28H31F2N5O2S — CID 170717638

About 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one

2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one (PubChem CID 170717638) has the molecular formula C28H31F2N5O2S and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one
• PubChem CID: 170717638
• Molecular Formula: C28H31F2N5O2S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one
• SMILES: O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccccc3F)cn12.O=C1CCCN1
• InChI: InChI=1S/C24H24F2N4OS.C4H7NO/c25-17-8-12-29(13-9-17)11-3-10-27-23(31)16-6-7-21-22(14-16)32-24-28-20(15-30(21)24)18-4-1-2-5-19(18)26;6-4-2-1-3-5-4/h1-2,4-7,14-15,17H,3,8-13H2,(H,27,31);1-3H2,(H,5,6)
• InChIKey: DCNDAUJGSCVCMP-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 78.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one?

The IUPAC name of 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one (CID 170717638) is 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one.

What is the SMILES notation for 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one?

The canonical SMILES for 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one is O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccccc3F)cn12.O=C1CCCN1.

What is the InChIKey of 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one?

The InChIKey is DCNDAUJGSCVCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4OS.C4H7NO/c25-17-8-12-29(13-9-17)11-3-10-27-23(31)16-6-7-21-22(14-16)32-24-28-20(15-30(21)24)18-4-1-2-5-19(18)26;6-4-2-1-3-5-4/h1-2,4-7,14-15,17H,3,8-13H2,(H,27,31);1-3H2,(H,5,6).

What are the key properties of 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one?

2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one has a molecular weight of 539.65 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidin-2-one is sourced from PubChem (CID 170717638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).