4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C26H20F3N5O3S — CID 3188835

About 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188835) has the molecular formula C26H20F3N5O3S and a molecular weight of 539.54 g/mol. Its IUPAC name is 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3188835
• Molecular Formula: C26H20F3N5O3S
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.12
• IUPAC Name: 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N
• InChI: InChI=1S/C26H20F3N5O3S/c27-16-5-1-14(2-6-16)13-32-25(36)22(15-3-7-17(28)8-4-15)34(19-11-9-18(29)10-12-19)26(37)23-20(30)21(24(31)35)33-38-23/h1-12,22H,13,30H2,(H2,31,35)(H,32,36)
• InChIKey: YCGUAXROUQIZJA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 131.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3188835) is 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(c2ccc(F)cc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N.

What is the InChIKey of 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is YCGUAXROUQIZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3S/c27-16-5-1-14(2-6-16)13-32-25(36)22(15-3-7-17(28)8-4-15)34(19-11-9-18(29)10-12-19)26(37)23-20(30)21(24(31)35)33-38-23/h1-12,22H,13,30H2,(H2,31,35)(H,32,36).

What are the key properties of 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 539.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(4-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).