4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide

C26H31N5O5S — CID 40593031

About 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40593031) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40593031
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H31N5O5S/c1-15(2)16-5-9-18(10-6-16)31(26(34)23-20(27)21(24(28)32)30-37-23)22(25(33)29-13-14-35-3)17-7-11-19(36-4)12-8-17/h5-12,15,22H,13-14,27H2,1-4H3,(H2,28,32)(H,29,33)/t22-/m1/s1
• InChIKey: CGKHWRQJGYLIEJ-JOCHJYFZSA-N
• XLogP: 3.11
• TPSA: 149.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 40593031) is 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1.

What is the InChIKey of 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is CGKHWRQJGYLIEJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-15(2)16-5-9-18(10-6-16)31(26(34)23-20(27)21(24(28)32)30-37-23)22(25(33)29-13-14-35-3)17-7-11-19(36-4)12-8-17/h5-12,15,22H,13-14,27H2,1-4H3,(H2,28,32)(H,29,33)/t22-/m1/s1.

What are the key properties of 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 525.63 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1R)-2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40593031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).