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

C25H30N6O5S — CID 3189065

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

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189065) has the molecular formula C25H30N6O5S and a molecular weight of 526.62 g/mol. Its IUPAC name is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189065
• Molecular Formula: C25H30N6O5S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.20
• IUPAC Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COCCNC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OC
• InChI: InChI=1S/C25H30N6O5S/c1-30(2)16-11-9-15(10-12-16)21(24(33)28-13-14-35-3)31(17-7-5-6-8-18(17)36-4)25(34)22-19(26)20(23(27)32)29-37-22/h5-12,21H,13-14,26H2,1-4H3,(H2,27,32)(H,28,33)
• InChIKey: BMCAMKIEAAPGJQ-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 153.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
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-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189065) is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COCCNC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1OC.

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

The InChIKey is BMCAMKIEAAPGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5S/c1-30(2)16-11-9-15(10-12-16)21(24(33)28-13-14-35-3)31(17-7-5-6-8-18(17)36-4)25(34)22-19(26)20(23(27)32)29-37-22/h5-12,21H,13-14,26H2,1-4H3,(H2,27,32)(H,28,33).

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

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 526.62 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).