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

C29H32F2N4OS — CID 167636368

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

5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-6-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (PubChem CID 167636368) has the molecular formula C29H32F2N4OS and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-6-[(2S)-pyrrolidin-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-6-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• PubChem CID: 167636368
• Molecular Formula: C29H32F2N4OS
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-6-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
• SMILES: O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3c(F)cccc3[C@@H]3CCCN3)cn12
• InChI: InChI=1S/C29H32F2N4OS/c30-20-11-15-34(16-12-20)14-2-1-8-26(36)19-9-10-25-27(17-19)37-29-33-24(18-35(25)29)28-21(5-3-6-22(28)31)23-7-4-13-32-23/h3,5-6,9-10,17-18,20,23,32H,1-2,4,7-8,11-16H2/t23-/m0/s1
• InChIKey: ONNJHKJGWLCPRL-QHCPKHFHSA-N
• XLogP: 6.57
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	6.57
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-6-[(2S)-pyrrolidin-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-6-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (CID 167636368) is 5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-6-[(2S)-pyrrolidin-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-6-[(2S)-pyrrolidin-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-6-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3c(F)cccc3[C@@H]3CCCN3)cn12.

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

The InChIKey is ONNJHKJGWLCPRL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32F2N4OS/c30-20-11-15-34(16-12-20)14-2-1-8-26(36)19-9-10-25-27(17-19)37-29-33-24(18-35(25)29)28-21(5-3-6-22(28)31)23-7-4-13-32-23/h3,5-6,9-10,17-18,20,23,32H,1-2,4,7-8,11-16H2/t23-/m0/s1.

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

5-(4-fluoropiperidin-1-yl)-1-[2-[2-fluoro-6-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one has a molecular weight of 522.67 g/mol, XLogP of 6.57, 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-6-[(2S)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is sourced from PubChem (CID 167636368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).