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

C28H28F2N4O3S — CID 167230284

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

2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoro-2-oxopiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 167230284) has the molecular formula C28H28F2N4O3S and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoro-2-oxopiperidin-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-fluoro-2-oxopiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• PubChem CID: 167230284
• Molecular Formula: C28H28F2N4O3S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.19
• IUPAC Name: 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoro-2-oxopiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• SMILES: O=C(NCCCN1CCC(F)CC1=O)c1ccc2c(c1)sc1nc(-c3ccc([C@H]4CCCO4)cc3F)cn12
• InChI: InChI=1S/C28H28F2N4O3S/c29-19-8-11-33(26(35)15-19)10-2-9-31-27(36)18-5-7-23-25(14-18)38-28-32-22(16-34(23)28)20-6-4-17(13-21(20)30)24-3-1-12-37-24/h4-7,13-14,16,19,24H,1-3,8-12,15H2,(H,31,36)/t19?,24-/m1/s1
• InChIKey: IPNIPGACPWZQKF-JKSFWZLDSA-N
• XLogP: 5.29
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.29
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-fluoro-2-oxopiperidin-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-fluoro-2-oxopiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 167230284) is 2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoro-2-oxopiperidin-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-fluoro-2-oxopiperidin-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-fluoro-2-oxopiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is O=C(NCCCN1CCC(F)CC1=O)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-fluoro-2-oxopiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The InChIKey is IPNIPGACPWZQKF-JKSFWZLDSA-N. The full InChI is InChI=1S/C28H28F2N4O3S/c29-19-8-11-33(26(35)15-19)10-2-9-31-27(36)18-5-7-23-25(14-18)38-28-32-22(16-34(23)28)20-6-4-17(13-21(20)30)24-3-1-12-37-24/h4-7,13-14,16,19,24H,1-3,8-12,15H2,(H,31,36)/t19?,24-/m1/s1.

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

2-[2-fluoro-4-[(2R)-oxolan-2-yl]phenyl]-N-[3-(4-fluoro-2-oxopiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 538.62 g/mol, XLogP of 5.29, 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-fluoro-2-oxopiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 167230284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).