2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

C24H25Cl2N3O2S — CID 22196702

About 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 22196702) has the molecular formula C24H25Cl2N3O2S and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 22196702
• Molecular Formula: C24H25Cl2N3O2S
• Molecular Weight: 490.46 g/mol
• Exact Mass: 489.10
• IUPAC Name: 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)CN2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)cc1
• InChI: InChI=1S/C24H25Cl2N3O2S/c1-15(2)16-3-6-18(7-4-16)27-21(30)14-28-9-11-29(12-10-28)24(31)23-22(26)19-8-5-17(25)13-20(19)32-23/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,30)
• InChIKey: IFNYENUMDQYBMA-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 22196702) is 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)cc1.

What is the InChIKey of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is IFNYENUMDQYBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2S/c1-15(2)16-3-6-18(7-4-16)27-21(30)14-28-9-11-29(12-10-28)24(31)23-22(26)19-8-5-17(25)13-20(19)32-23/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,30).

What are the key properties of 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 490.46 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 22196702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).