4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide

C26H28FN5O4S — CID 3177470

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

4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177470) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3177470
• Molecular Formula: C26H28FN5O4S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1C
• InChI: InChI=1S/C26H28FN5O4S/c1-14-5-3-7-19(15(14)2)32(26(35)23-20(28)21(24(29)33)31-37-23)22(16-8-10-17(27)11-9-16)25(34)30-13-18-6-4-12-36-18/h3,5,7-11,18,22H,4,6,12-13,28H2,1-2H3,(H2,29,33)(H,30,34)
• InChIKey: CFPDNKWQBIPRRD-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3177470) is 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)c1C.

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

The InChIKey is CFPDNKWQBIPRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-14-5-3-7-19(15(14)2)32(26(35)23-20(28)21(24(29)33)31-37-23)22(16-8-10-17(27)11-9-16)25(34)30-13-18-6-4-12-36-18/h3,5,7-11,18,22H,4,6,12-13,28H2,1-2H3,(H2,29,33)(H,30,34).

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

4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 525.61 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).