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

C27H36N4OS — CID 22200655

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (PubChem CID 22200655) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
• PubChem CID: 22200655
• Molecular Formula: C27H36N4OS
• Molecular Weight: 464.68 g/mol
• Exact Mass: 464.26
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4C)CC3)c2C#N)C1
• InChI: InChI=1S/C27H36N4OS/c1-5-27(3,4)20-10-11-21-22(17-28)26(33-24(21)16-20)29-25(32)18-30-12-14-31(15-13-30)23-9-7-6-8-19(23)2/h6-9,20H,5,10-16,18H2,1-4H3,(H,29,32)
• InChIKey: HBNMJJLONIOTBD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (CID 22200655) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.

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

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is CCC(C)(C)C1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4C)CC3)c2C#N)C1.

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

The InChIKey is HBNMJJLONIOTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-5-27(3,4)20-10-11-21-22(17-28)26(33-24(21)16-20)29-25(32)18-30-12-14-31(15-13-30)23-9-7-6-8-19(23)2/h6-9,20H,5,10-16,18H2,1-4H3,(H,29,32).

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide has a molecular weight of 464.68 g/mol, XLogP of 5.23, 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-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 22200655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).