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

C32H36FN3O2S — CID 167603546

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

1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (PubChem CID 167603546) has the molecular formula C32H36FN3O2S and a molecular weight of 545.72 g/mol. Its IUPAC name is 1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
• PubChem CID: 167603546
• Molecular Formula: C32H36FN3O2S
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.25
• IUPAC Name: 1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
• SMILES: O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@@H]4CCCO4)cc3)c(C3CC3)n12
• InChI: InChI=1S/C32H36FN3O2S/c33-25-14-17-35(18-15-25)16-2-1-4-27(37)24-12-13-26-29(20-24)39-32-34-30(31(36(26)32)23-10-11-23)22-8-6-21(7-9-22)28-5-3-19-38-28/h6-9,12-13,20,23,25,28H,1-5,10-11,14-19H2/t28-/m0/s1
• InChIKey: KBLSVJSJAWEEAC-NDEPHWFRSA-N
• XLogP: 7.73
• TPSA: 46.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
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 1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one?

The IUPAC name of 1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one (CID 167603546) is 1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one.

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

The canonical SMILES for 1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one is O=C(CCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc([C@@H]4CCCO4)cc3)c(C3CC3)n12.

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

The InChIKey is KBLSVJSJAWEEAC-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H36FN3O2S/c33-25-14-17-35(18-15-25)16-2-1-4-27(37)24-12-13-26-29(20-24)39-32-34-30(31(36(26)32)23-10-11-23)22-8-6-21(7-9-22)28-5-3-19-38-28/h6-9,12-13,20,23,25,28H,1-5,10-11,14-19H2/t28-/m0/s1.

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

1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one has a molecular weight of 545.72 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-cyclopropyl-2-[4-[(2S)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 167603546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).