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

C28H33N5O6S — CID 3185777

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

4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185777) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185777
• Molecular Formula: C28H33N5O6S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccc(OC)c2)C(=O)c2snc(C(N)=O)c2N)cc1
• InChI: InChI=1S/C28H33N5O6S/c1-3-38-19-11-9-18(10-12-19)24(27(35)31-15-21-8-5-13-39-21)33(16-17-6-4-7-20(14-17)37-2)28(36)25-22(29)23(26(30)34)32-40-25/h4,6-7,9-12,14,21,24H,3,5,8,13,15-16,29H2,1-2H3,(H2,30,34)(H,31,35)
• InChIKey: KIKQSJHJKQDMSI-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 3185777) is 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2cccc(OC)c2)C(=O)c2snc(C(N)=O)c2N)cc1.

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

The InChIKey is KIKQSJHJKQDMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-3-38-19-11-9-18(10-12-19)24(27(35)31-15-21-8-5-13-39-21)33(16-17-6-4-7-20(14-17)37-2)28(36)25-22(29)23(26(30)34)32-40-25/h4,6-7,9-12,14,21,24H,3,5,8,13,15-16,29H2,1-2H3,(H2,30,34)(H,31,35).

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

4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 567.67 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).