1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate

C18H18ClN3O2S — CID 40638712

About 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate

1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 40638712) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
• PubChem CID: 40638712
• Molecular Formula: C18H18ClN3O2S
• Molecular Weight: 375.88 g/mol
• Exact Mass: 375.08
• IUPAC Name: 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate
• SMILES: O=C([O-])C1CC[NH+](Cc2c(-c3cccs3)nc3ccc(Cl)cn23)CC1
• InChI: InChI=1S/C18H18ClN3O2S/c19-13-3-4-16-20-17(15-2-1-9-25-15)14(22(16)10-13)11-21-7-5-12(6-8-21)18(23)24/h1-4,9-10,12H,5-8,11H2,(H,23,24)
• InChIKey: SCJSMWZLHYBZRI-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 61.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.88
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate?

The IUPAC name of 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate (CID 40638712) is 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate.

What is the SMILES notation for 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate?

The canonical SMILES for 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate is O=C([O-])C1CC[NH+](Cc2c(-c3cccs3)nc3ccc(Cl)cn23)CC1.

What is the InChIKey of 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate?

The InChIKey is SCJSMWZLHYBZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c19-13-3-4-16-20-17(15-2-1-9-25-15)14(22(16)10-13)11-21-7-5-12(6-8-21)18(23)24/h1-4,9-10,12H,5-8,11H2,(H,23,24).

What are the key properties of 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate?

1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 375.88 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-chloro-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 40638712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).