4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

C26H28FN5O4S — CID 40648882

About 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40648882) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40648882
• Molecular Formula: C26H28FN5O4S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1
• InChI: InChI=1S/C26H28FN5O4S/c1-2-15-6-3-4-8-19(15)32(26(35)23-20(28)21(24(29)33)31-37-23)22(16-9-11-17(27)12-10-16)25(34)30-14-18-7-5-13-36-18/h3-4,6,8-12,18,22H,2,5,7,13-14,28H2,1H3,(H2,29,33)(H,30,34)/t18-,22+/m0/s1
• InChIKey: PILQFNQOUMENQU-PGRDOPGGSA-N
• XLogP: 3.21
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40648882) is 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(F)cc1.

What is the InChIKey of 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is PILQFNQOUMENQU-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-2-15-6-3-4-8-19(15)32(26(35)23-20(28)21(24(29)33)31-37-23)22(16-9-11-17(27)12-10-16)25(34)30-14-18-7-5-13-36-18/h3-4,6,8-12,18,22H,2,5,7,13-14,28H2,1H3,(H2,29,33)(H,30,34)/t18-,22+/m0/s1.

What are the key properties of 4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 525.61 g/mol, XLogP of 3.21, 9 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-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40648882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).