2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C23H30N4OS+2 — CID 2576820

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 2576820) has the molecular formula C23H30N4OS+2 and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 2576820
• Molecular Formula: C23H30N4OS+2
• Molecular Weight: 410.59 g/mol
• Exact Mass: 410.21
• IUPAC Name: 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CC[NH+](Cc4ccccc4)CC3)c2C#N)C1
• InChI: InChI=1S/C23H28N4OS/c1-17-7-8-19-20(14-24)23(29-21(19)13-17)25-22(28)16-27-11-9-26(10-12-27)15-18-5-3-2-4-6-18/h2-6,17H,7-13,15-16H2,1H3,(H,25,28)/p+2/t17-/m1/s1
• InChIKey: KTAHIGYBMGLLFY-QGZVFWFLSA-P
• XLogP: 0.67
• TPSA: 61.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.59
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 2576820) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is C[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CC[NH+](Cc4ccccc4)CC3)c2C#N)C1.

What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is KTAHIGYBMGLLFY-QGZVFWFLSA-P. The full InChI is InChI=1S/C23H28N4OS/c1-17-7-8-19-20(14-24)23(29-21(19)13-17)25-22(28)16-27-11-9-26(10-12-27)15-18-5-3-2-4-6-18/h2-6,17H,7-13,15-16H2,1H3,(H,25,28)/p+2/t17-/m1/s1.

What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 410.59 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 2576820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).