N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C22H28N4O5S2 — CID 155124967

About N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 155124967) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 155124967
• Molecular Formula: C22H28N4O5S2
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.15
• IUPAC Name: N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: COCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2
• InChI: InChI=1S/C22H28N4O5S2/c1-12-20(32-22(23-12)24-14(3)27)16-9-17-11-26(13(2)15-5-6-15)21(28)19(17)18(10-16)25-33(29,30)8-7-31-4/h9-10,13,15,25H,5-8,11H2,1-4H3,(H,23,24,27)
• InChIKey: CYXPQVSTQNRNSH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 155124967) is N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is COCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2.

What is the InChIKey of N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is CYXPQVSTQNRNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-12-20(32-22(23-12)24-14(3)27)16-9-17-11-26(13(2)15-5-6-15)21(28)19(17)18(10-16)25-33(29,30)8-7-31-4/h9-10,13,15,25H,5-8,11H2,1-4H3,(H,23,24,27).

What are the key properties of N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 492.62 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155124967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).