2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C29H32F3N5O2S — CID 170716967

About 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide

2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 170716967) has the molecular formula C29H32F3N5O2S and a molecular weight of 571.67 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• PubChem CID: 170716967
• Molecular Formula: C29H32F3N5O2S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-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(C4CCCN4)c(F)c3F)cn12
• InChI: InChI=1S/C29H32F3N5O2S/c1-39-24-15-23-25(14-20(24)28(38)34-10-3-11-36-12-7-17(30)8-13-36)40-29-35-22(16-37(23)29)19-6-5-18(26(31)27(19)32)21-4-2-9-33-21/h5-6,14-17,21,33H,2-4,7-13H2,1H3,(H,34,38)
• InChIKey: MWRJAKAVEMDCDB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.48
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-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The IUPAC name of 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 170716967) is 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

What is the SMILES notation for 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The canonical SMILES for 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-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(C4CCCN4)c(F)c3F)cn12.

What is the InChIKey of 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The InChIKey is MWRJAKAVEMDCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2S/c1-39-24-15-23-25(14-20(24)28(38)34-10-3-11-36-12-7-17(30)8-13-36)40-29-35-22(16-37(23)29)19-6-5-18(26(31)27(19)32)21-4-2-9-33-21/h5-6,14-17,21,33H,2-4,7-13H2,1H3,(H,34,38).

What are the key properties of 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 571.67 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-difluoro-4-pyrrolidin-2-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 170716967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).