(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C22H28N4O5S — CID 55448616

About (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 55448616) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

• Compound Name: (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• PubChem CID: 55448616
• Molecular Formula: C22H28N4O5S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.18
• IUPAC Name: (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• SMILES: CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCc1noc(-c3cccs3)n1)C2=O
• InChI: InChI=1S/C22H28N4O5S/c1-4-21(2,3)14-7-9-22(10-8-14)19(28)26(20(29)24-22)12-17(27)30-13-16-23-18(31-25-16)15-6-5-11-32-15/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,24,29)
• InChIKey: KUJMAHUWEIWEOD-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 55448616) is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

What is the SMILES notation for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The canonical SMILES for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)OCc1noc(-c3cccs3)n1)C2=O.

What is the InChIKey of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The InChIKey is KUJMAHUWEIWEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-4-21(2,3)14-7-9-22(10-8-14)19(28)26(20(29)24-22)12-17(27)30-13-16-23-18(31-25-16)15-6-5-11-32-15/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,24,29).

What are the key properties of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 460.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 55448616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).