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

C26H22F2N6O3S — CID 3188839

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

4-amino-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188839) has the molecular formula C26H22F2N6O3S and a molecular weight of 536.56 g/mol. Its IUPAC name is 4-amino-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3188839
• Molecular Formula: C26H22F2N6O3S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.14
• IUPAC Name: 4-amino-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N
• InChI: InChI=1S/C26H22F2N6O3S/c27-18-7-3-15(4-8-18)13-32-25(36)22(17-5-9-19(28)10-6-17)34(14-16-2-1-11-31-12-16)26(37)23-20(29)21(24(30)35)33-38-23/h1-12,22H,13-14,29H2,(H2,30,35)(H,32,36)
• InChIKey: JJSRMHWNWDOZBJ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 144.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide (CID 3188839) is 4-amino-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(Cc2cccnc2)C(C(=O)NCc2ccc(F)cc2)c2ccc(F)cc2)c1N.

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

The InChIKey is JJSRMHWNWDOZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O3S/c27-18-7-3-15(4-8-18)13-32-25(36)22(17-5-9-19(28)10-6-17)34(14-16-2-1-11-31-12-16)26(37)23-20(29)21(24(30)35)33-38-23/h1-12,22H,13-14,29H2,(H2,30,35)(H,32,36).

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

4-amino-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 536.56 g/mol, XLogP of 3.20, 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-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(pyridin-3-ylmethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).