[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone

C22H23N3O3S — CID 91912379

About [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone

[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone (PubChem CID 91912379) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone
• PubChem CID: 91912379
• Molecular Formula: C22H23N3O3S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.15
• IUPAC Name: [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone
• SMILES: Cc1ccc(-c2nnc(C3CN(C(=O)c4cccs4)CC34CCOCC4)o2)cc1
• InChI: InChI=1S/C22H23N3O3S/c1-15-4-6-16(7-5-15)19-23-24-20(28-19)17-13-25(21(26)18-3-2-12-29-18)14-22(17)8-10-27-11-9-22/h2-7,12,17H,8-11,13-14H2,1H3
• InChIKey: NKCFRCQNFDPYCN-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone?

The IUPAC name of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone (CID 91912379) is [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone is Cc1ccc(-c2nnc(C3CN(C(=O)c4cccs4)CC34CCOCC4)o2)cc1.

What is the InChIKey of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone?

The InChIKey is NKCFRCQNFDPYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-4-6-16(7-5-15)19-23-24-20(28-19)17-13-25(21(26)18-3-2-12-29-18)14-22(17)8-10-27-11-9-22/h2-7,12,17H,8-11,13-14H2,1H3.

What are the key properties of [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone?

[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone has a molecular weight of 409.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 91912379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).