2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride

C29H35Cl2F2N5OS — CID 170717371

About 2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride

2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride (PubChem CID 170717371) has the molecular formula C29H35Cl2F2N5OS and a molecular weight of 610.60 g/mol. Its IUPAC name is 2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
• PubChem CID: 170717371
• Molecular Formula: C29H35Cl2F2N5OS
• Molecular Weight: 610.60 g/mol
• Exact Mass: 609.19
• IUPAC Name: 2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCNC4)cc3F)cn12
• InChI: InChI=1S/C29H33F2N5OS.2ClH/c30-22-8-13-35(14-9-22)12-2-11-33-28(37)20-5-7-26-27(16-20)38-29-34-25(18-36(26)29)23-6-4-19(15-24(23)31)21-3-1-10-32-17-21;;/h4-7,15-16,18,21-22,32H,1-3,8-14,17H2,(H,33,37);2*1H
• InChIKey: LMCFAXOHOYLOJB-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 61.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	6.22
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 2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride?

The IUPAC name of 2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride (CID 170717371) is 2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride.

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

The canonical SMILES for 2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc(C4CCCNC4)cc3F)cn12.

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

The InChIKey is LMCFAXOHOYLOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5OS.2ClH/c30-22-8-13-35(14-9-22)12-2-11-33-28(37)20-5-7-26-27(16-20)38-29-34-25(18-36(26)29)23-6-4-19(15-24(23)31)21-3-1-10-32-17-21;;/h4-7,15-16,18,21-22,32H,1-3,8-14,17H2,(H,33,37);2*1H.

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

2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride has a molecular weight of 610.60 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-piperidin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride is sourced from PubChem (CID 170717371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).