2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C29H31F2N5O3S — CID 170716999

About 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 170716999) has the molecular formula C29H31F2N5O3S and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• PubChem CID: 170716999
• Molecular Formula: C29H31F2N5O3S
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.21
• IUPAC Name: 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• SMILES: COc1cc2c(cc1C(=O)NCCCN1CCC(F)CC1)sc1nc(-c3ccc(C4CCC(=O)N4)cc3F)cn12
• InChI: InChI=1S/C29H31F2N5O3S/c1-39-25-15-24-26(14-20(25)28(38)32-9-2-10-35-11-7-18(30)8-12-35)40-29-34-23(16-36(24)29)19-4-3-17(13-21(19)31)22-5-6-27(37)33-22/h3-4,13-16,18,22H,2,5-12H2,1H3,(H,32,38)(H,33,37)
• InChIKey: ZQGCNQIJHIFYCJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The IUPAC name of 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 170716999) is 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The canonical SMILES for 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide is COc1cc2c(cc1C(=O)NCCCN1CCC(F)CC1)sc1nc(-c3ccc(C4CCC(=O)N4)cc3F)cn12.

What is the InChIKey of 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The InChIKey is ZQGCNQIJHIFYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3S/c1-39-25-15-24-26(14-20(25)28(38)32-9-2-10-35-11-7-18(30)8-12-35)40-29-34-23(16-36(24)29)19-4-3-17(13-21(19)31)22-5-6-27(37)33-22/h3-4,13-16,18,22H,2,5-12H2,1H3,(H,32,38)(H,33,37).

What are the key properties of 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 567.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 170716999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).