2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide

C25H34N4O7S — CID 3413948

About 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide

2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3413948) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3413948
• Molecular Formula: C25H34N4O7S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.21
• IUPAC Name: 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: COCCOCCOCC(=O)N1CCC(c2nc(C(=O)N(C)CCc3ccc([N+](=O)[O-])cc3)cs2)CC1
• InChI: InChI=1S/C25H34N4O7S/c1-27(10-7-19-3-5-21(6-4-19)29(32)33)25(31)22-18-37-24(26-22)20-8-11-28(12-9-20)23(30)17-36-16-15-35-14-13-34-2/h3-6,18,20H,7-17H2,1-2H3
• InChIKey: QIGJYLLKYOLSBS-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 3413948) is 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide is COCCOCCOCC(=O)N1CCC(c2nc(C(=O)N(C)CCc3ccc([N+](=O)[O-])cc3)cs2)CC1.

What is the InChIKey of 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is QIGJYLLKYOLSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-27(10-7-19-3-5-21(6-4-19)29(32)33)25(31)22-18-37-24(26-22)20-8-11-28(12-9-20)23(30)17-36-16-15-35-14-13-34-2/h3-6,18,20H,7-17H2,1-2H3.

What are the key properties of 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?

2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 2.75, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3413948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).