2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide

C20H28ClN3OS+2 — CID 9261814

About 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 9261814) has the molecular formula C20H28ClN3OS+2 and a molecular weight of 393.98 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
• PubChem CID: 9261814
• Molecular Formula: C20H28ClN3OS+2
• Molecular Weight: 393.98 g/mol
• Exact Mass: 393.16
• IUPAC Name: 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
• SMILES: CCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1
• InChI: InChI=1S/C20H26ClN3OS/c1-3-16-6-4-5-15(2)20(16)22-19(25)14-24-11-9-23(10-12-24)13-17-7-8-18(21)26-17/h4-8H,3,9-14H2,1-2H3,(H,22,25)/p+2
• InChIKey: PCEHYOQMJHCUPN-UHFFFAOYSA-P
• XLogP: 1.19
• TPSA: 37.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.98
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 9261814) is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1.

What is the InChIKey of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?

The InChIKey is PCEHYOQMJHCUPN-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H26ClN3OS/c1-3-16-6-4-5-15(2)20(16)22-19(25)14-24-11-9-23(10-12-24)13-17-7-8-18(21)26-17/h4-8H,3,9-14H2,1-2H3,(H,22,25)/p+2.

What are the key properties of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 393.98 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 9261814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).