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

C28H32FN5O6S — CID 3177483

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

4-amino-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177483) has the molecular formula C28H32FN5O6S and a molecular weight of 585.66 g/mol. Its IUPAC name is 4-amino-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3177483
• Molecular Formula: C28H32FN5O6S
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.21
• IUPAC Name: 4-amino-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C28H32FN5O6S/c1-38-20-10-5-16(14-21(20)39-2)11-12-34(28(37)25-22(30)23(26(31)35)33-41-25)24(17-6-8-18(29)9-7-17)27(36)32-15-19-4-3-13-40-19/h5-10,14,19,24H,3-4,11-13,15,30H2,1-2H3,(H2,31,35)(H,32,36)
• InChIKey: UPAQIGNISDYHEB-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3177483) is 4-amino-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2CCCO2)c2ccc(F)cc2)cc1OC.

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

The InChIKey is UPAQIGNISDYHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O6S/c1-38-20-10-5-16(14-21(20)39-2)11-12-34(28(37)25-22(30)23(26(31)35)33-41-25)24(17-6-8-18(29)9-7-17)27(36)32-15-19-4-3-13-40-19/h5-10,14,19,24H,3-4,11-13,15,30H2,1-2H3,(H2,31,35)(H,32,36).

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

4-amino-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 585.66 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).