8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C28H20F2N6O2S2 — CID 59588560

About 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588560) has the molecular formula C28H20F2N6O2S2 and a molecular weight of 574.64 g/mol. Its IUPAC name is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 59588560
• Molecular Formula: C28H20F2N6O2S2
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.11
• IUPAC Name: 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• SMILES: Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5cc(F)cc(F)c5)c(-c5ccsc5)nc34)cc2s1
• InChI: InChI=1S/C28H20F2N6O2S2/c29-18-8-16(9-19(30)11-18)13-33-27(38)24-23(17-5-7-39-14-17)35-25-20(2-1-6-36(24)25)26(37)32-12-15-3-4-21-22(10-15)40-28(31)34-21/h1-11,14H,12-13H2,(H2,31,34)(H,32,37)(H,33,38)
• InChIKey: JYRVUHUTJHTHQX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	5.39
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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588560) is 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is Nc1nc2ccc(CNC(=O)c3cccn4c(C(=O)NCc5cc(F)cc(F)c5)c(-c5ccsc5)nc34)cc2s1.

What is the InChIKey of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The InChIKey is JYRVUHUTJHTHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O2S2/c29-18-8-16(9-19(30)11-18)13-33-27(38)24-23(17-5-7-39-14-17)35-25-20(2-1-6-36(24)25)26(37)32-12-15-3-4-21-22(10-15)40-28(31)34-21/h1-11,14H,12-13H2,(H2,31,34)(H,32,37)(H,33,38).

What are the key properties of 8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 574.64 g/mol, XLogP of 5.39, 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-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).