8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide

C27H28N4O5S — CID 25095752

About 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide

8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 25095752) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 25095752
• Molecular Formula: C27H28N4O5S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.18
• IUPAC Name: 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CC(C)C[C@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(NC(=O)Cc3ccc4c(c3)OCO4)cccn12
• InChI: InChI=1S/C27H28N4O5S/c1-16(2)10-19(13-32)28-27(34)25-24(18-7-9-37-14-18)30-26-20(4-3-8-31(25)26)29-23(33)12-17-5-6-21-22(11-17)36-15-35-21/h3-9,11,14,16,19,32H,10,12-13,15H2,1-2H3,(H,28,34)(H,29,33)/t19-/m1/s1
• InChIKey: VRGDPMXODNEGDV-LJQANCHMSA-N
• XLogP: 4.11
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide (CID 25095752) is 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide is CC(C)C[C@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(NC(=O)Cc3ccc4c(c3)OCO4)cccn12.

What is the InChIKey of 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is VRGDPMXODNEGDV-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-16(2)10-19(13-32)28-27(34)25-24(18-7-9-37-14-18)30-26-20(4-3-8-31(25)26)29-23(33)12-17-5-6-21-22(11-17)36-15-35-21/h3-9,11,14,16,19,32H,10,12-13,15H2,1-2H3,(H,28,34)(H,29,33)/t19-/m1/s1.

What are the key properties of 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?

8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 25095752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).