2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

C28H28FN5O3S — CID 23526775

About 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide

2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 23526775) has the molecular formula C28H28FN5O3S and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 23526775
• Molecular Formula: C28H28FN5O3S
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cc1[nH]c2ccc(C(=O)C(=O)Nc3nccs3)cc2c1C(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
• InChI: InChI=1S/C28H28FN5O3S/c1-16-14-34(17(2)13-33(16)15-19-4-7-21(29)8-5-19)27(37)24-18(3)31-23-9-6-20(12-22(23)24)25(35)26(36)32-28-30-10-11-38-28/h4-12,16-17,31H,13-15H2,1-3H3,(H,30,32,36)
• InChIKey: KESVEHIILMQJGJ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide (CID 23526775) is 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is Cc1[nH]c2ccc(C(=O)C(=O)Nc3nccs3)cc2c1C(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C.

What is the InChIKey of 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is KESVEHIILMQJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3S/c1-16-14-34(17(2)13-33(16)15-19-4-7-21(29)8-5-19)27(37)24-18(3)31-23-9-6-20(12-22(23)24)25(35)26(36)32-28-30-10-11-38-28/h4-12,16-17,31H,13-15H2,1-3H3,(H,30,32,36).

What are the key properties of 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide?

2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 533.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-oxo-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 23526775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).