4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

C23H25N5O6S — CID 40652031

About 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40652031) has the molecular formula C23H25N5O6S and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40652031
• Molecular Formula: C23H25N5O6S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.15
• IUPAC Name: 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1
• InChI: InChI=1S/C23H25N5O6S/c1-33-11-10-26-22(31)19(13-6-8-15(29)9-7-13)28(14-4-3-5-16(12-14)34-2)23(32)20-17(24)18(21(25)30)27-35-20/h3-9,12,19,29H,10-11,24H2,1-2H3,(H2,25,30)(H,26,31)/t19-/m0/s1
• InChIKey: JMXHMLPESREBTF-IBGZPJMESA-N
• XLogP: 1.69
• TPSA: 170.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 40652031) is 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(OC)c1.

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

The InChIKey is JMXHMLPESREBTF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O6S/c1-33-11-10-26-22(31)19(13-6-8-15(29)9-7-13)28(14-4-3-5-16(12-14)34-2)23(32)20-17(24)18(21(25)30)27-35-20/h3-9,12,19,29H,10-11,24H2,1-2H3,(H2,25,30)(H,26,31)/t19-/m0/s1.

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

4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 499.55 g/mol, XLogP of 1.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40652031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).