4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide

C28H33N5O5S — CID 3185694

About 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185694) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185694
• Molecular Formula: C28H33N5O5S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.22
• IUPAC Name: 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C28H33N5O5S/c1-4-37-20-9-7-18(8-10-20)24(27(35)31-15-21-6-5-11-38-21)33(19-13-16(2)12-17(3)14-19)28(36)25-22(29)23(26(30)34)32-39-25/h7-10,12-14,21,24H,4-6,11,15,29H2,1-3H3,(H2,30,34)(H,31,35)
• InChIKey: SESJMPABJUTSRJ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3185694) is 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1.

What is the InChIKey of 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is SESJMPABJUTSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-4-37-20-9-7-18(8-10-20)24(27(35)31-15-21-6-5-11-38-21)33(19-13-16(2)12-17(3)14-19)28(36)25-22(29)23(26(30)34)32-39-25/h7-10,12-14,21,24H,4-6,11,15,29H2,1-3H3,(H2,30,34)(H,31,35).

What are the key properties of 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 551.67 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(3,5-dimethylphenyl)-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).