2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

C67H67F3N12O3S — CID 157422815

About 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 157422815) has the molecular formula C67H67F3N12O3S and a molecular weight of 1177.41 g/mol. Its IUPAC name is 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 157422815
• Molecular Formula: C67H67F3N12O3S
• Molecular Weight: 1177.41 g/mol
• Exact Mass: 1176.51
• IUPAC Name: 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
• SMILES: Cc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1cnc(N2CCNCC2)s1.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCNCC2)cn1.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1
• InChI: InChI=1S/2C23H23FN4O.C21H21FN4OS/c24-20-5-1-16(2-6-20)17-3-7-21(25)19(13-17)14-22(29)18-4-8-23(27-15-18)28-11-9-26-10-12-28;24-19-4-1-16(2-5-19)17-3-7-21(25)18(13-17)14-23(29)22-8-6-20(15-27-22)28-11-9-26-10-12-28;1-14-2-3-16(15-4-6-17(22)7-5-15)12-18(14)25-20(27)19-13-24-21(28-19)26-10-8-23-9-11-26/h2*1-8,13,15,26H,9-12,14,25H2;2-7,12-13,23H,8-11H2,1H3,(H,25,27)
• InChIKey: BPPNNGQGWUFHJB-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 199.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1177.41
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (CID 157422815) is 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is Cc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1cnc(N2CCNCC2)s1.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCNCC2)cn1.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc(N2CCNCC2)nc1.

What is the InChIKey of 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The InChIKey is BPPNNGQGWUFHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23FN4O.C21H21FN4OS/c24-20-5-1-16(2-6-20)17-3-7-21(25)19(13-17)14-22(29)18-4-8-23(27-15-18)28-11-9-26-10-12-28;24-19-4-1-16(2-5-19)17-3-7-21(25)18(13-17)14-23(29)22-8-6-20(15-27-22)28-11-9-26-10-12-28;1-14-2-3-16(15-4-6-17(22)7-5-15)12-18(14)25-20(27)19-13-24-21(28-19)26-10-8-23-9-11-26/h2*1-8,13,15,26H,9-12,14,25H2;2-7,12-13,23H,8-11H2,1H3,(H,25,27).

What are the key properties of 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 1177.41 g/mol, XLogP of 10.53, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157422815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).