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

C26H32Cl2N4OS — CID 22194842

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 22194842) has the molecular formula C26H32Cl2N4OS and a molecular weight of 519.54 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
• PubChem CID: 22194842
• Molecular Formula: C26H32Cl2N4OS
• Molecular Weight: 519.54 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2C#N)C1
• InChI: InChI=1S/C26H32Cl2N4OS/c1-26(2,3)18-5-7-20-21(14-29)25(34-23(20)12-18)30-24(33)16-32-10-8-31(9-11-32)15-17-4-6-19(27)13-22(17)28/h4,6,13,18H,5,7-12,15-16H2,1-3H3,(H,30,33)
• InChIKey: MZOKFQYPUHIMEW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide (CID 22194842) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide is CC(C)(C)C1CCc2c(sc(NC(=O)CN3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2C#N)C1.

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

The InChIKey is MZOKFQYPUHIMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4OS/c1-26(2,3)18-5-7-20-21(14-29)25(34-23(20)12-18)30-24(33)16-32-10-8-31(9-11-32)15-17-4-6-19(27)13-22(17)28/h4,6,13,18H,5,7-12,15-16H2,1-3H3,(H,30,33).

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 519.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22194842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).