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

C26H28FN5O6S — CID 98089851

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

4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98089851) has the molecular formula C26H28FN5O6S and a molecular weight of 557.60 g/mol. Its IUPAC name is 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98089851
• Molecular Formula: C26H28FN5O6S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.17
• IUPAC Name: 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C26H28FN5O6S/c1-36-18-10-9-16(12-19(18)37-2)32(26(35)23-20(28)21(24(29)33)31-39-23)22(14-5-7-15(27)8-6-14)25(34)30-13-17-4-3-11-38-17/h5-10,12,17,22H,3-4,11,13,28H2,1-2H3,(H2,29,33)(H,30,34)/t17-,22+/m1/s1
• InChIKey: AAOMFALLFWYTAS-VGSWGCGISA-N
• XLogP: 2.66
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 98089851) is 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1OC.

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

The InChIKey is AAOMFALLFWYTAS-VGSWGCGISA-N. The full InChI is InChI=1S/C26H28FN5O6S/c1-36-18-10-9-16(12-19(18)37-2)32(26(35)23-20(28)21(24(29)33)31-39-23)22(14-5-7-15(27)8-6-14)25(34)30-13-17-4-3-11-38-17/h5-10,12,17,22H,3-4,11,13,28H2,1-2H3,(H2,29,33)(H,30,34)/t17-,22+/m1/s1.

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

4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 557.60 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98089851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).