ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate

C31H35N5O5S — CID 59588482

About ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate

ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 59588482) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
• PubChem CID: 59588482
• Molecular Formula: C31H35N5O5S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.24
• IUPAC Name: ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cccn12
• InChI: InChI=1S/C31H35N5O5S/c1-5-40-29(38)26-25(22-12-18-42-20-22)33-27-24(7-6-13-36(26)27)28(37)32-19-21-8-10-23(11-9-21)34-14-16-35(17-15-34)30(39)41-31(2,3)4/h6-13,18,20H,5,14-17,19H2,1-4H3,(H,32,37)
• InChIKey: GQDAWXDSSKYGED-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?

The IUPAC name of ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate (CID 59588482) is ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?

The canonical SMILES for ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)cccn12.

What is the InChIKey of ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?

The InChIKey is GQDAWXDSSKYGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5S/c1-5-40-29(38)26-25(22-12-18-42-20-22)33-27-24(7-6-13-36(26)27)28(37)32-19-21-8-10-23(11-9-21)34-14-16-35(17-15-34)30(39)41-31(2,3)4/h6-13,18,20H,5,14-17,19H2,1-4H3,(H,32,37).

What are the key properties of ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate?

ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 589.72 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methylcarbamoyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 59588482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).