4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C25H28N6O6S — CID 3189068

About 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189068) has the molecular formula C25H28N6O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189068
• Molecular Formula: C25H28N6O6S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.18
• IUPAC Name: 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N6O6S/c1-30(2)15-6-4-14(5-7-15)21(24(33)28-10-11-35-3)31(16-8-9-17-18(12-16)37-13-36-17)25(34)22-19(26)20(23(27)32)29-38-22/h4-9,12,21H,10-11,13,26H2,1-3H3,(H2,27,32)(H,28,33)
• InChIKey: ZELWXUXPURPJJT-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 162.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3189068) is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2.

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

The InChIKey is ZELWXUXPURPJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6S/c1-30(2)15-6-4-14(5-7-15)21(24(33)28-10-11-35-3)31(16-8-9-17-18(12-16)37-13-36-17)25(34)22-19(26)20(23(27)32)29-38-22/h4-9,12,21H,10-11,13,26H2,1-3H3,(H2,27,32)(H,28,33).

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

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 540.60 g/mol, XLogP of 1.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).