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

C24H25N5O7S — CID 3188946

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

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188946) has the molecular formula C24H25N5O7S and a molecular weight of 527.56 g/mol. Its IUPAC name is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3188946
• Molecular Formula: C24H25N5O7S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.15
• IUPAC Name: 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)C(c1ccc(OC)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N5O7S/c1-33-10-9-27-23(31)20(13-3-6-15(34-2)7-4-13)29(14-5-8-16-17(11-14)36-12-35-16)24(32)21-18(25)19(22(26)30)28-37-21/h3-8,11,20H,9-10,12,25H2,1-2H3,(H2,26,30)(H,27,31)
• InChIKey: WSDSORXSGVVCPA-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 168.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	1.71
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-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3188946) is 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-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-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)C(c1ccc(OC)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-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is WSDSORXSGVVCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O7S/c1-33-10-9-27-23(31)20(13-3-6-15(34-2)7-4-13)29(14-5-8-16-17(11-14)36-12-35-16)24(32)21-18(25)19(22(26)30)28-37-21/h3-8,11,20H,9-10,12,25H2,1-2H3,(H2,26,30)(H,27,31).

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

4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 527.56 g/mol, XLogP of 1.71, 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-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).