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

C31H34N6O4S — CID 3189039

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

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189039) has the molecular formula C31H34N6O4S and a molecular weight of 586.72 g/mol. Its IUPAC name is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3189039
• Molecular Formula: C31H34N6O4S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.24
• IUPAC Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(CNC(=O)C(c2ccc(N(C)C)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1
• InChI: InChI=1S/C31H34N6O4S/c1-18-14-19(2)16-23(15-18)37(31(40)28-25(32)26(29(33)38)35-42-28)27(21-8-10-22(11-9-21)36(3)4)30(39)34-17-20-6-12-24(41-5)13-7-20/h6-16,27H,17,32H2,1-5H3,(H2,33,38)(H,34,39)
• InChIKey: NHMKZSQCRNSNRG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 143.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3189039) is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(CNC(=O)C(c2ccc(N(C)C)cc2)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)cc(C)c2)cc1.

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

The InChIKey is NHMKZSQCRNSNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4S/c1-18-14-19(2)16-23(15-18)37(31(40)28-25(32)26(29(33)38)35-42-28)27(21-8-10-22(11-9-21)36(3)4)30(39)34-17-20-6-12-24(41-5)13-7-20/h6-16,27H,17,32H2,1-5H3,(H2,33,38)(H,34,39).

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

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 586.72 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).