4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C28H34N6O4S — CID 3185713

About 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185713) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3185713
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.24
• IUPAC Name: 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H34N6O4S/c1-4-17-8-5-6-10-21(17)34(28(37)25-22(29)23(26(30)35)32-39-25)24(18-11-13-19(14-12-18)33(2)3)27(36)31-16-20-9-7-15-38-20/h5-6,8,10-14,20,24H,4,7,9,15-16,29H2,1-3H3,(H2,30,35)(H,31,36)
• InChIKey: PNDXGZCHAOKOTJ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 143.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	3.14
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-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185713) is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(N(C)C)cc1.

What is the InChIKey of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is PNDXGZCHAOKOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-4-17-8-5-6-10-21(17)34(28(37)25-22(29)23(26(30)35)32-39-25)24(18-11-13-19(14-12-18)33(2)3)27(36)31-16-20-9-7-15-38-20/h5-6,8,10-14,20,24H,4,7,9,15-16,29H2,1-3H3,(H2,30,35)(H,31,36).

What are the key properties of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 550.69 g/mol, XLogP of 3.14, 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-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).