4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C23H27N5O5S — CID 646822

About 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 646822) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 646822
• Molecular Formula: C23H27N5O5S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.17
• IUPAC Name: 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1
• InChI: InChI=1S/C23H27N5O5S/c1-12-5-7-15(11-13(12)2)28(23(31)20-17(24)18(21(25)29)27-34-20)19(16-8-6-14(3)33-16)22(30)26-9-10-32-4/h5-8,11,19H,9-10,24H2,1-4H3,(H2,25,29)(H,26,30)
• InChIKey: REYFWBKCYFIDKI-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 153.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	2.49
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-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 646822) is 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1.

What is the InChIKey of 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is REYFWBKCYFIDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-12-5-7-15(11-13(12)2)28(23(31)20-17(24)18(21(25)29)27-34-20)19(16-8-6-14(3)33-16)22(30)26-9-10-32-4/h5-8,11,19H,9-10,24H2,1-4H3,(H2,25,29)(H,26,30).

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

4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 485.57 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(3,4-dimethylphenyl)-5-N-[2-(2-methoxyethylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 646822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).