N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide

C23H33N5O5S — CID 143796907

About N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide

N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 143796907) has the molecular formula C23H33N5O5S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 143796907
• Molecular Formula: C23H33N5O5S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.22
• IUPAC Name: N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide
• SMILES: CCN(CCO)Cc1ccc(NC(=O)c2csc(N3CC(OC)C3)n2)c(C(=O)NCCOC)c1
• InChI: InChI=1S/C23H33N5O5S/c1-4-27(8-9-29)12-16-5-6-19(18(11-16)21(30)24-7-10-32-2)25-22(31)20-15-34-23(26-20)28-13-17(14-28)33-3/h5-6,11,15,17,29H,4,7-10,12-14H2,1-3H3,(H,24,30)(H,25,31)
• InChIKey: HLHHTMHXPVZTDL-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
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 N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide (CID 143796907) is N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide is CCN(CCO)Cc1ccc(NC(=O)c2csc(N3CC(OC)C3)n2)c(C(=O)NCCOC)c1.

What is the InChIKey of N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is HLHHTMHXPVZTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5S/c1-4-27(8-9-29)12-16-5-6-19(18(11-16)21(30)24-7-10-32-2)25-22(31)20-15-34-23(26-20)28-13-17(14-28)33-3/h5-6,11,15,17,29H,4,7-10,12-14H2,1-3H3,(H,24,30)(H,25,31).

What are the key properties of N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide?

N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 1.42, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methoxyazetidin-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143796907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).