N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C28H31N3O3S — CID 31959388

About N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 31959388) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 31959388
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1cccc(CN(C(=O)CSc2nnc(-c3ccccc3)o2)C23CC4CC(CC(C4)C2)C3)c1
• InChI: InChI=1S/C28H31N3O3S/c1-33-24-9-5-6-19(13-24)17-31(28-14-20-10-21(15-28)12-22(11-20)16-28)25(32)18-35-27-30-29-26(34-27)23-7-3-2-4-8-23/h2-9,13,20-22H,10-12,14-18H2,1H3
• InChIKey: BCQVEECGKSPGOY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 31959388) is N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is COc1cccc(CN(C(=O)CSc2nnc(-c3ccccc3)o2)C23CC4CC(CC(C4)C2)C3)c1.

What is the InChIKey of N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

The InChIKey is BCQVEECGKSPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-33-24-9-5-6-19(13-24)17-31(28-14-20-10-21(15-28)12-22(11-20)16-28)25(32)18-35-27-30-29-26(34-27)23-7-3-2-4-8-23/h2-9,13,20-22H,10-12,14-18H2,1H3.

What are the key properties of N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?

N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 489.64 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-N-[(3-methoxyphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 31959388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).