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

C28H33Cl2F2N5O2S — CID 170717685

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

2-(2-fluoro-4-morpholin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride (PubChem CID 170717685) has the molecular formula C28H33Cl2F2N5O2S and a molecular weight of 612.57 g/mol. Its IUPAC name is 2-(2-fluoro-4-morpholin-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-morpholin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
• PubChem CID: 170717685
• Molecular Formula: C28H33Cl2F2N5O2S
• Molecular Weight: 612.57 g/mol
• Exact Mass: 611.17
• IUPAC Name: 2-(2-fluoro-4-morpholin-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(C4COCCN4)cc3F)cn12
• InChI: InChI=1S/C28H31F2N5O2S.2ClH/c29-20-6-11-34(12-7-20)10-1-8-32-27(36)19-3-5-25-26(15-19)38-28-33-23(16-35(25)28)21-4-2-18(14-22(21)30)24-17-37-13-9-31-24;;/h2-5,14-16,20,24,31H,1,6-13,17H2,(H,32,36);2*1H
• InChIKey: SBYIUAANFCBRSH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	5.41
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-morpholin-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-morpholin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride (CID 170717685) is 2-(2-fluoro-4-morpholin-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-morpholin-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-morpholin-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(C4COCCN4)cc3F)cn12.

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

The InChIKey is SBYIUAANFCBRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O2S.2ClH/c29-20-6-11-34(12-7-20)10-1-8-32-27(36)19-3-5-25-26(15-19)38-28-33-23(16-35(25)28)21-4-2-18(14-22(21)30)24-17-37-13-9-31-24;;/h2-5,14-16,20,24,31H,1,6-13,17H2,(H,32,36);2*1H.

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

2-(2-fluoro-4-morpholin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride has a molecular weight of 612.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-4-morpholin-3-ylphenyl)-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride is sourced from PubChem (CID 170717685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).