2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide

C28H28FN5O3S — CID 166910416

About 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide

2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 166910416) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 166910416
• Molecular Formula: C28H28FN5O3S
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CN(Cc1ccc2cc(N3CCNCC3)ccc2c1C=O)C(C(=O)Nc1nccs1)c1cc(F)ccc1O
• InChI: InChI=1S/C28H28FN5O3S/c1-33(26(23-15-20(29)4-7-25(23)36)27(37)32-28-31-10-13-38-28)16-19-3-2-18-14-21(34-11-8-30-9-12-34)5-6-22(18)24(19)17-35/h2-7,10,13-15,17,26,30,36H,8-9,11-12,16H2,1H3,(H,31,32,37)
• InChIKey: GVIFWAVCPNLZCC-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide (CID 166910416) is 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide is CN(Cc1ccc2cc(N3CCNCC3)ccc2c1C=O)C(C(=O)Nc1nccs1)c1cc(F)ccc1O.

What is the InChIKey of 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is GVIFWAVCPNLZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-33(26(23-15-20(29)4-7-25(23)36)27(37)32-28-31-10-13-38-28)16-19-3-2-18-14-21(34-11-8-30-9-12-34)5-6-22(18)24(19)17-35/h2-7,10,13-15,17,26,30,36H,8-9,11-12,16H2,1H3,(H,31,32,37).

What are the key properties of 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide?

2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 533.63 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-2-hydroxyphenyl)-2-[(1-formyl-6-piperazin-1-ylnaphthalen-2-yl)methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 166910416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).