5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

C30H34F2N4OS — CID 167618550

About 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (PubChem CID 167618550) has the molecular formula C30H34F2N4OS and a molecular weight of 536.69 g/mol. Its IUPAC name is 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• PubChem CID: 167618550
• Molecular Formula: C30H34F2N4OS
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.24
• IUPAC Name: 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• SMILES: O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@@H]4CCCCN4)cc3F)cn12
• InChI: InChI=1S/C30H34F2N4OS/c31-22-11-15-35(16-12-22)14-4-2-6-28(37)21-8-10-27-29(18-21)38-30-34-26(19-36(27)30)23-9-7-20(17-24(23)32)25-5-1-3-13-33-25/h7-10,17-19,22,25,33H,1-6,11-16H2/t25-/m0/s1
• InChIKey: MCJIDTFTUPKVHE-VWLOTQADSA-N
• XLogP: 6.96
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	6.96
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 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The IUPAC name of 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (CID 167618550) is 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

What is the SMILES notation for 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The canonical SMILES for 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@@H]4CCCCN4)cc3F)cn12.

What is the InChIKey of 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

The InChIKey is MCJIDTFTUPKVHE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34F2N4OS/c31-22-11-15-35(16-12-22)14-4-2-6-28(37)21-8-10-27-29(18-21)38-30-34-26(19-36(27)30)23-9-7-20(17-24(23)32)25-5-1-3-13-33-25/h7-10,17-19,22,25,33H,1-6,11-16H2/t25-/m0/s1.

What are the key properties of 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?

5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one has a molecular weight of 536.69 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is sourced from PubChem (CID 167618550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).