N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide

C24H28Cl2N4OS — CID 22195663

About N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 22195663) has the molecular formula C24H28Cl2N4OS and a molecular weight of 491.49 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
• PubChem CID: 22195663
• Molecular Formula: C24H28Cl2N4OS
• Molecular Weight: 491.49 g/mol
• Exact Mass: 490.14
• IUPAC Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
• SMILES: CCC1CCc2c(sc(NC(=O)CN3CCN(Cc4c(Cl)cccc4Cl)CC3)c2C#N)C1
• InChI: InChI=1S/C24H28Cl2N4OS/c1-2-16-6-7-17-18(13-27)24(32-22(17)12-16)28-23(31)15-30-10-8-29(9-11-30)14-19-20(25)4-3-5-21(19)26/h3-5,16H,2,6-12,14-15H2,1H3,(H,28,31)
• InChIKey: OPIGTOYXMXRLRI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide (CID 22195663) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide is CCC1CCc2c(sc(NC(=O)CN3CCN(Cc4c(Cl)cccc4Cl)CC3)c2C#N)C1.

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

The InChIKey is OPIGTOYXMXRLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4OS/c1-2-16-6-7-17-18(13-27)24(32-22(17)12-16)28-23(31)15-30-10-8-29(9-11-30)14-19-20(25)4-3-5-21(19)26/h3-5,16H,2,6-12,14-15H2,1H3,(H,28,31).

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 491.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22195663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).