3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C25H28N6O5S2 — CID 59588384

About 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588384) has the molecular formula C25H28N6O5S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• PubChem CID: 59588384
• Molecular Formula: C25H28N6O5S2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.16
• IUPAC Name: 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
• SMILES: CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCCc3ccc(NS(C)(=O)=O)nc3)cccn12
• InChI: InChI=1S/C25H28N6O5S2/c1-3-18(14-32)28-25(34)22-21(17-9-12-37-15-17)29-23-19(5-4-11-31(22)23)24(33)26-10-8-16-6-7-20(27-13-16)30-38(2,35)36/h4-7,9,11-13,15,18,32H,3,8,10,14H2,1-2H3,(H,26,33)(H,27,30)(H,28,34)/t18-/m0/s1
• InChIKey: YVJBXBWHVVLYKM-SFHVURJKSA-N
• XLogP: 2.30
• TPSA: 154.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588384) is 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCCc3ccc(NS(C)(=O)=O)nc3)cccn12.

What is the InChIKey of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

The InChIKey is YVJBXBWHVVLYKM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N6O5S2/c1-3-18(14-32)28-25(34)22-21(17-9-12-37-15-17)29-23-19(5-4-11-31(22)23)24(33)26-10-8-16-6-7-20(27-13-16)30-38(2,35)36/h4-7,9,11-13,15,18,32H,3,8,10,14H2,1-2H3,(H,26,33)(H,27,30)(H,28,34)/t18-/m0/s1.

What are the key properties of 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?

3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 556.67 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-hydroxybutan-2-yl]-8-N-[2-[6-(methanesulfonamido)-3-pyridinyl]ethyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).