2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C28H30F2N4O2S — CID 166039339

About 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 166039339) has the molecular formula C28H30F2N4O2S and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• PubChem CID: 166039339
• Molecular Formula: C28H30F2N4O2S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• SMILES: O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCO4)cc3F)cn12
• InChI: InChI=1S/C28H30F2N4O2S/c29-20-8-12-33(13-9-20)11-2-10-31-27(35)19-5-7-24-26(16-19)37-28-32-23(17-34(24)28)21-6-4-18(15-22(21)30)25-3-1-14-36-25/h4-7,15-17,20,25H,1-3,8-14H2,(H,31,35)/t25-/m1/s1
• InChIKey: FPZQSKZFFMXFOW-RUZDIDTESA-N
• XLogP: 5.76
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
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-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The IUPAC name of 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 166039339) is 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The canonical SMILES for 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCO4)cc3F)cn12.

What is the InChIKey of 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The InChIKey is FPZQSKZFFMXFOW-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F2N4O2S/c29-20-8-12-33(13-9-20)11-2-10-31-27(35)19-5-7-24-26(16-19)37-28-32-23(17-34(24)28)21-6-4-18(15-22(21)30)25-3-1-14-36-25/h4-7,15-17,20,25H,1-3,8-14H2,(H,31,35)/t25-/m1/s1.

What are the key properties of 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 166039339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).