8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C₂₈H₂₁FN₆O₂S₂ — CID 25095747

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 25095747) has the molecular formula C₂₈H₂₁FN₆O₂S₂ and a molecular weight of 556.65 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 25095747
• Molecular Formula: C₂₈H₂₁FN₆O₂S₂
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.12
• IUPAC Name: 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• SMILES: Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5ccccc5F)c(-c5ccsc5)nc34)cc2s1
• InChI: InChI=1S/C28H21FN6O2S2/c29-20-6-2-1-4-17(20)14-32-27(37)24-23(18-9-11-38-15-18)34-25-19(5-3-10-35(24)25)26(36)31-13-16-7-8-21-22(12-16)39-28(30)33-21/h1-12,15H,13-14H2,(H2,30,33)(H,31,36)(H,32,37)
• InChIKey: DFQTULOKXVJWOI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The IUPAC name of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 25095747) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

What is the SMILES notation for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The canonical SMILES for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5ccccc5F)c(-c5ccsc5)nc34)cc2s1.

What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The InChIKey is DFQTULOKXVJWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O2S2/c29-20-6-2-1-4-17(20)14-32-27(37)24-23(18-9-11-38-15-18)34-25-19(5-3-10-35(24)25)26(36)31-13-16-7-8-21-22(12-16)39-28(30)33-21/h1-12,15H,13-14H2,(H2,30,33)(H,31,36)(H,32,37).

What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 556.65 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 25095747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25095747 — identifiers, structure, computed properties (public domain)

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