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

C26H37N3OS — CID 22194346

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

2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 22194346) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is 2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• PubChem CID: 22194346
• Molecular Formula: C26H37N3OS
• Molecular Weight: 439.67 g/mol
• Exact Mass: 439.27
• IUPAC Name: 2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
• SMILES: CN(CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C26H37N3OS/c1-25(2,3)19-5-6-20-21(14-27)24(31-22(20)10-19)28-23(30)15-29(4)26-11-16-7-17(12-26)9-18(8-16)13-26/h16-19H,5-13,15H2,1-4H3,(H,28,30)
• InChIKey: BQAHPLXPGOBMMC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 22194346) is 2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

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

The canonical SMILES for 2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CN(CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2)C12CC3CC(CC(C3)C1)C2.

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

The InChIKey is BQAHPLXPGOBMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c1-25(2,3)19-5-6-20-21(14-27)24(31-22(20)10-19)28-23(30)15-29(4)26-11-16-7-17(12-26)9-18(8-16)13-26/h16-19H,5-13,15H2,1-4H3,(H,28,30).

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

2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 439.67 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-adamantyl(methyl)amino]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 22194346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).