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

C23H21Cl2N3O3S — CID 22196721

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

N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide (PubChem CID 22196721) has the molecular formula C23H21Cl2N3O3S and a molecular weight of 490.41 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
• PubChem CID: 22196721
• Molecular Formula: C23H21Cl2N3O3S
• Molecular Weight: 490.41 g/mol
• Exact Mass: 489.07
• IUPAC Name: N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)CN2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)c1
• InChI: InChI=1S/C23H21Cl2N3O3S/c1-14(29)15-3-2-4-17(11-15)26-20(30)13-27-7-9-28(10-8-27)23(31)22-21(25)18-6-5-16(24)12-19(18)32-22/h2-6,11-12H,7-10,13H2,1H3,(H,26,30)
• InChIKey: MPXMOHFGKAUDLJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide (CID 22196721) is N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide is CC(=O)c1cccc(NC(=O)CN2CCN(C(=O)c3sc4cc(Cl)ccc4c3Cl)CC2)c1.

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

The InChIKey is MPXMOHFGKAUDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3S/c1-14(29)15-3-2-4-17(11-15)26-20(30)13-27-7-9-28(10-8-27)23(31)22-21(25)18-6-5-16(24)12-19(18)32-22/h2-6,11-12H,7-10,13H2,1H3,(H,26,30).

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

N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 490.41 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 22196721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).