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

C27H31N5O5S — CID 3185687

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

4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185687) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(4-methylphenyl)-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-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185687
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H31N5O5S/c1-3-36-19-12-8-17(9-13-19)23(26(34)30-15-20-5-4-14-37-20)32(18-10-6-16(2)7-11-18)27(35)24-21(28)22(25(29)33)31-38-24/h6-13,20,23H,3-5,14-15,28H2,1-2H3,(H2,29,33)(H,30,34)
• InChIKey: FNHZMOIODIHKPJ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-methylphenyl)-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-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185687) is 4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc(C)cc2)cc1.

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

The InChIKey is FNHZMOIODIHKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-3-36-19-12-8-17(9-13-19)23(26(34)30-15-20-5-4-14-37-20)32(18-10-6-16(2)7-11-18)27(35)24-21(28)22(25(29)33)31-38-24/h6-13,20,23H,3-5,14-15,28H2,1-2H3,(H2,29,33)(H,30,34).

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

4-amino-5-N-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.21, 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-[1-(4-ethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).