2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

C30H34N4OS — CID 22198340

About 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 22198340) has the molecular formula C30H34N4OS and a molecular weight of 498.70 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 22198340
• Molecular Formula: C30H34N4OS
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.25
• IUPAC Name: 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: CCC1CCc2c(sc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2C#N)C1
• InChI: InChI=1S/C30H34N4OS/c1-2-22-13-14-25-26(20-31)30(36-27(25)19-22)32-28(35)21-33-15-17-34(18-16-33)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,29H,2,13-19,21H2,1H3,(H,32,35)
• InChIKey: PPRJGLCSQLORLF-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 22198340) is 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CCC1CCc2c(sc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2C#N)C1.

What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

The InChIKey is PPRJGLCSQLORLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4OS/c1-2-22-13-14-25-26(20-31)30(36-27(25)19-22)32-28(35)21-33-15-17-34(18-16-33)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,29H,2,13-19,21H2,1H3,(H,32,35).

What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?

2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 498.70 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 22198340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).