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

C71H69F3N12O3S — CID 158981618

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

2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 158981618) has the molecular formula C71H69F3N12O3S and a molecular weight of 1227.47 g/mol. Its IUPAC name is 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)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-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 158981618
• Molecular Formula: C71H69F3N12O3S
• Molecular Weight: 1227.47 g/mol
• Exact Mass: 1226.53
• IUPAC Name: 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)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)nc1.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1
• InChI: InChI=1S/C27H25FN4O.C23H23FN4O.C21H21FN4OS/c28-23-6-1-18(2-7-23)19-3-8-24(29)22(15-19)17-26(33)21-4-9-25-20(16-21)5-10-27(31-25)32-13-11-30-12-14-32;24-20-5-1-16(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;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/h1-10,15-16,30H,11-14,17,29H2;1-8,13,15,26H,9-12,14,25H2;2-7,12-13,23H,8-11H2,1H3,(H,25,27)
• InChIKey: JPBONSUWDCLDQJ-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 199.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.47
LogP ≤ 5	11.68
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-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)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-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (CID 158981618) is 2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)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-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)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-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)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)nc1.Nc1ccc(-c2ccc(F)cc2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1.

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

The InChIKey is JPBONSUWDCLDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O.C23H23FN4O.C21H21FN4OS/c28-23-6-1-18(2-7-23)19-3-8-24(29)22(15-19)17-26(33)21-4-9-25-20(16-21)5-10-27(31-25)32-13-11-30-12-14-32;24-20-5-1-16(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;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/h1-10,15-16,30H,11-14,17,29H2;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-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 1227.47 g/mol, XLogP of 11.68, 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-(6-piperazin-1-yl-3-pyridinyl)ethanone;2-[2-amino-5-(4-fluorophenyl)phenyl]-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;N-[5-(4-fluorophenyl)-2-methylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158981618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).