2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide

C30H29F2N5O2S — CID 145224885

About 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide

2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 145224885) has the molecular formula C30H29F2N5O2S and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 145224885
• Molecular Formula: C30H29F2N5O2S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.20
• IUPAC Name: 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cc1cc(-c2ccc(N3CCNCC3)cc2F)ccc1CN(C=O)C(C(=O)Nc1nccs1)c1cccc(F)c1
• InChI: InChI=1S/C30H29F2N5O2S/c1-20-15-21(26-8-7-25(17-27(26)32)36-12-9-33-10-13-36)5-6-23(20)18-37(19-38)28(22-3-2-4-24(31)16-22)29(39)35-30-34-11-14-40-30/h2-8,11,14-17,19,28,33H,9-10,12-13,18H2,1H3,(H,34,35,39)
• InChIKey: HQLSKUBSABCYDG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide (CID 145224885) is 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide is Cc1cc(-c2ccc(N3CCNCC3)cc2F)ccc1CN(C=O)C(C(=O)Nc1nccs1)c1cccc(F)c1.

What is the InChIKey of 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is HQLSKUBSABCYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O2S/c1-20-15-21(26-8-7-25(17-27(26)32)36-12-9-33-10-13-36)5-6-23(20)18-37(19-38)28(22-3-2-4-24(31)16-22)29(39)35-30-34-11-14-40-30/h2-8,11,14-17,19,28,33H,9-10,12-13,18H2,1H3,(H,34,35,39).

What are the key properties of 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide?

2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 561.66 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-2-methylphenyl]methyl-formylamino]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 145224885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).