ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate

C23H33N5O7S — CID 5244556

About ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate

ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate (PubChem CID 5244556) has the molecular formula C23H33N5O7S and a molecular weight of 523.61 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate
• PubChem CID: 5244556
• Molecular Formula: C23H33N5O7S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.21
• IUPAC Name: ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(NC(=O)c2csc(C3CCN(C(=O)COCCOCCOC)CC3)n2)cn1C
• InChI: InChI=1S/C23H33N5O7S/c1-4-35-23(31)20-25-18(13-27(20)2)26-21(30)17-15-36-22(24-17)16-5-7-28(8-6-16)19(29)14-34-12-11-33-10-9-32-3/h13,15-16H,4-12,14H2,1-3H3,(H,26,30)
• InChIKey: UDTBFPSSEDYUKZ-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 134.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate?

The IUPAC name of ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate (CID 5244556) is ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate?

The canonical SMILES for ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)c2csc(C3CCN(C(=O)COCCOCCOC)CC3)n2)cn1C.

What is the InChIKey of ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate?

The InChIKey is UDTBFPSSEDYUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7S/c1-4-35-23(31)20-25-18(13-27(20)2)26-21(30)17-15-36-22(24-17)16-5-7-28(8-6-16)19(29)14-34-12-11-33-10-9-32-3/h13,15-16H,4-12,14H2,1-3H3,(H,26,30).

What are the key properties of ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate?

ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 1.69, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 5244556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).