1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone

C26H34N4O2S — CID 3983990

About 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone

1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (PubChem CID 3983990) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
• PubChem CID: 3983990
• Molecular Formula: C26H34N4O2S
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.24
• IUPAC Name: 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
• SMILES: COc1cccc(Cc2nsc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)C(C)C3)n2)c1
• InChI: InChI=1S/C26H34N4O2S/c1-17-16-29(25-27-23(28-33-25)12-18-4-3-5-22(11-18)32-2)6-7-30(17)24(31)26-13-19-8-20(14-26)10-21(9-19)15-26/h3-5,11,17,19-21H,6-10,12-16H2,1-2H3
• InChIKey: WUIGNIYHXKBOOJ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?

The IUPAC name of 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone (CID 3983990) is 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone.

What is the SMILES notation for 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?

The canonical SMILES for 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is COc1cccc(Cc2nsc(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)C(C)C3)n2)c1.

What is the InChIKey of 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?

The InChIKey is WUIGNIYHXKBOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-17-16-29(25-27-23(28-33-25)12-18-4-3-5-22(11-18)32-2)6-7-30(17)24(31)26-13-19-8-20(14-26)10-21(9-19)15-26/h3-5,11,17,19-21H,6-10,12-16H2,1-2H3.

What are the key properties of 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone?

1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 466.65 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 3983990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).