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

C31H37F2N5OS — CID 170717061

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

N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 170717061) has the molecular formula C31H37F2N5OS and a molecular weight of 565.73 g/mol. Its IUPAC name is N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• PubChem CID: 170717061
• Molecular Formula: C31H37F2N5OS
• Molecular Weight: 565.73 g/mol
• Exact Mass: 565.27
• IUPAC Name: N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
• SMILES: CCCc1c(-c2ccc(C3CCCN3)cc2F)nc2sc3cc(C(=O)NCCCN4CCC(F)CC4)ccc3n12
• InChI: InChI=1S/C31H37F2N5OS/c1-2-5-27-29(23-9-7-20(18-24(23)33)25-6-3-13-34-25)36-31-38(27)26-10-8-21(19-28(26)40-31)30(39)35-14-4-15-37-16-11-22(32)12-17-37/h7-10,18-19,22,25,34H,2-6,11-17H2,1H3,(H,35,39)
• InChIKey: ZCJZFYYYZCVDKY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 61.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.73
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
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 N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide?

The IUPAC name of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 170717061) is N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

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

The canonical SMILES for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CCCc1c(-c2ccc(C3CCCN3)cc2F)nc2sc3cc(C(=O)NCCCN4CCC(F)CC4)ccc3n12.

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

The InChIKey is ZCJZFYYYZCVDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5OS/c1-2-5-27-29(23-9-7-20(18-24(23)33)25-6-3-13-34-25)36-31-38(27)26-10-8-21(19-28(26)40-31)30(39)35-14-4-15-37-16-11-22(32)12-17-37/h7-10,18-19,22,25,34H,2-6,11-17H2,1H3,(H,35,39).

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

N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 565.73 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-1-propylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 170717061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).