5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide

C18H22N4O3 — CID 165425436

About 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 165425436) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 165425436
• Molecular Formula: C18H22N4O3
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.17
• IUPAC Name: 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: NC(=O)c1noc(CN2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1
• InChI: InChI=1S/C18H22N4O3/c19-16(24)17-20-15(25-21-17)10-22-13-6-7-14(22)18(9-13,11-23)8-12-4-2-1-3-5-12/h1-5,13-14,23H,6-11H2,(H2,19,24)/t13-,14+,18-/m1/s1
• InChIKey: XFUTYLBPNZMHHN-QWQRMKEZSA-N
• XLogP: 1.13
• TPSA: 105.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.40
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 165425436) is 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide is NC(=O)c1noc(CN2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)n1.

What is the InChIKey of 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is XFUTYLBPNZMHHN-QWQRMKEZSA-N. The full InChI is InChI=1S/C18H22N4O3/c19-16(24)17-20-15(25-21-17)10-22-13-6-7-14(22)18(9-13,11-23)8-12-4-2-1-3-5-12/h1-5,13-14,23H,6-11H2,(H2,19,24)/t13-,14+,18-/m1/s1.

What are the key properties of 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 165425436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).