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

C26H21F2N5O3S — CID 3177577

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

4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177577) has the molecular formula C26H21F2N5O3S and a molecular weight of 521.55 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 3177577
• Molecular Formula: C26H21F2N5O3S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.13
• IUPAC Name: 4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: NC(=O)c1nsc(C(=O)N(c2ccccc2F)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N
• InChI: InChI=1S/C26H21F2N5O3S/c27-17-12-10-16(11-13-17)22(25(35)31-14-15-6-2-1-3-7-15)33(19-9-5-4-8-18(19)28)26(36)23-20(29)21(24(30)34)32-37-23/h1-13,22H,14,29H2,(H2,30,34)(H,31,35)
• InChIKey: ICTRIJPMEIIXKK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 131.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3177577) is 4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is NC(=O)c1nsc(C(=O)N(c2ccccc2F)C(C(=O)NCc2ccccc2)c2ccc(F)cc2)c1N.

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

The InChIKey is ICTRIJPMEIIXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3S/c27-17-12-10-16(11-13-17)22(25(35)31-14-15-6-2-1-3-7-15)33(19-9-5-4-8-18(19)28)26(36)23-20(29)21(24(30)34)32-37-23/h1-13,22H,14,29H2,(H2,30,34)(H,31,35).

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

4-amino-5-N-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 521.55 g/mol, XLogP of 3.81, 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-[2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).