2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol

C22H33ClN6O6S — CID 143829097

About 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol

2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol (PubChem CID 143829097) has the molecular formula C22H33ClN6O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol.

Molecular Properties

• Compound Name: 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol
• PubChem CID: 143829097
• Molecular Formula: C22H33ClN6O6S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol
• SMILES: CCO.CCOCCNC(=O)c1nc(N2CCC(NC(=O)c3nc(Cl)c(CC)[nH]3)CC2)sc1C(=O)O
• InChI: InChI=1S/C20H27ClN6O5S.C2H6O/c1-3-12-15(21)26-16(24-12)18(29)23-11-5-8-27(9-6-11)20-25-13(14(33-20)19(30)31)17(28)22-7-10-32-4-2;1-2-3/h11H,3-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,26)(H,30,31);3H,2H2,1H3
• InChIKey: MILDKYOGQMBXBE-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 169.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol?

The IUPAC name of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol (CID 143829097) is 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol.

What is the SMILES notation for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol?

The canonical SMILES for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol is CCO.CCOCCNC(=O)c1nc(N2CCC(NC(=O)c3nc(Cl)c(CC)[nH]3)CC2)sc1C(=O)O.

What is the InChIKey of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol?

The InChIKey is MILDKYOGQMBXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O5S.C2H6O/c1-3-12-15(21)26-16(24-12)18(29)23-11-5-8-27(9-6-11)20-25-13(14(33-20)19(30)31)17(28)22-7-10-32-4-2;1-2-3/h11H,3-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,26)(H,30,31);3H,2H2,1H3.

What are the key properties of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol?

2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol has a molecular weight of 545.06 g/mol, XLogP of 1.94, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol is sourced from PubChem (CID 143829097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).