3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C27H26N6O5S2 — CID 59588448

About 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588448) has the molecular formula C27H26N6O5S2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 59588448
• Molecular Formula: C27H26N6O5S2
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.14
• IUPAC Name: 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• SMILES: CS(=O)(=O)c1ccc(CNC(=O)c2cccn3c(C(=O)N[C@@H](CO)Cc4cnc[nH]4)c(-c4ccsc4)nc23)cc1
• InChI: InChI=1S/C27H26N6O5S2/c1-40(37,38)21-6-4-17(5-7-21)12-29-26(35)22-3-2-9-33-24(23(32-25(22)33)18-8-10-39-15-18)27(36)31-20(14-34)11-19-13-28-16-30-19/h2-10,13,15-16,20,34H,11-12,14H2,1H3,(H,28,30)(H,29,35)(H,31,36)/t20-/m1/s1
• InChIKey: KRXPIEOOMPSRNC-HXUWFJFHSA-N
• XLogP: 2.45
• TPSA: 158.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The IUPAC name of 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588448) is 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

What is the SMILES notation for 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The canonical SMILES for 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2cccn3c(C(=O)N[C@@H](CO)Cc4cnc[nH]4)c(-c4ccsc4)nc23)cc1.

What is the InChIKey of 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The InChIKey is KRXPIEOOMPSRNC-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26N6O5S2/c1-40(37,38)21-6-4-17(5-7-21)12-29-26(35)22-3-2-9-33-24(23(32-25(22)33)18-8-10-39-15-18)27(36)31-20(14-34)11-19-13-28-16-30-19/h2-10,13,15-16,20,34H,11-12,14H2,1H3,(H,28,30)(H,29,35)(H,31,36)/t20-/m1/s1.

What are the key properties of 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 578.68 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-8-N-[(4-methylsulfonylphenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).