5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde

C23H27N7O4S — CID 170755936

About 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde

5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde (PubChem CID 170755936) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde
• PubChem CID: 170755936
• Molecular Formula: C23H27N7O4S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.18
• IUPAC Name: 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde
• SMILES: CC(c1nc(C2CN(C(=O)c3cncs3)CC23CN(C=O)C3)no1)n1ccc(C2CCOCC2)n1
• InChI: InChI=1S/C23H27N7O4S/c1-15(30-5-2-18(26-30)16-3-6-33-7-4-16)21-25-20(27-34-21)17-9-29(22(32)19-8-24-13-35-19)12-23(17)10-28(11-23)14-31/h2,5,8,13-17H,3-4,6-7,9-12H2,1H3
• InChIKey: IURRDPMMNDVMNA-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 119.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde?

The IUPAC name of 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde (CID 170755936) is 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde.

What is the SMILES notation for 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde?

The canonical SMILES for 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde is CC(c1nc(C2CN(C(=O)c3cncs3)CC23CN(C=O)C3)no1)n1ccc(C2CCOCC2)n1.

What is the InChIKey of 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde?

The InChIKey is IURRDPMMNDVMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-15(30-5-2-18(26-30)16-3-6-33-7-4-16)21-25-20(27-34-21)17-9-29(22(32)19-8-24-13-35-19)12-23(17)10-28(11-23)14-31/h2,5,8,13-17H,3-4,6-7,9-12H2,1H3.

What are the key properties of 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde?

5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde has a molecular weight of 497.58 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[3-(oxan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carbaldehyde is sourced from PubChem (CID 170755936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).