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

C21H18Cl3N3O2S — CID 22196684

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

N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide (PubChem CID 22196684) has the molecular formula C21H18Cl3N3O2S and a molecular weight of 482.82 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
• PubChem CID: 22196684
• Molecular Formula: C21H18Cl3N3O2S
• Molecular Weight: 482.82 g/mol
• Exact Mass: 481.02
• IUPAC Name: N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1)Nc1cccc(Cl)c1
• InChI: InChI=1S/C21H18Cl3N3O2S/c22-13-2-1-3-15(10-13)25-18(28)12-26-6-8-27(9-7-26)21(29)20-19(24)16-5-4-14(23)11-17(16)30-20/h1-5,10-11H,6-9,12H2,(H,25,28)
• InChIKey: CLKNKEFRYQBMOR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.82
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide (CID 22196684) is N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide.

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

The canonical SMILES for N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1)Nc1cccc(Cl)c1.

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

The InChIKey is CLKNKEFRYQBMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O2S/c22-13-2-1-3-15(10-13)25-18(28)12-26-6-8-27(9-7-26)21(29)20-19(24)16-5-4-14(23)11-17(16)30-20/h1-5,10-11H,6-9,12H2,(H,25,28).

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

N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 482.82 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 22196684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).