3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide

C51H45F3N8O8S2 — CID 159068246

About 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide

3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 159068246) has the molecular formula C51H45F3N8O8S2 and a molecular weight of 1019.10 g/mol. Its IUPAC name is 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 159068246
• Molecular Formula: C51H45F3N8O8S2
• Molecular Weight: 1019.10 g/mol
• Exact Mass: 1018.28
• IUPAC Name: 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(O)C(F)(F)F)n2)c1.O=Cc1nc(-c2cccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)c2)no1
• InChI: InChI=1S/C26H23F3N4O4S.C25H22N4O4S/c27-26(28,29)20(34)23-32-21(33-37-23)17-7-4-8-18(13-17)22(35)30-15-25(9-11-36-12-10-25)24-31-19(14-38-24)16-5-2-1-3-6-16;30-14-21-28-22(29-33-21)18-7-4-8-19(13-18)23(31)26-16-25(9-11-32-12-10-25)24-27-20(15-34-24)17-5-2-1-3-6-17/h1-8,13-14,20,34H,9-12,15H2,(H,30,35);1-8,13-15H,9-12,16H2,(H,26,31)
• InChIKey: JZIBUYRWNSUOMY-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 217.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.10
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 159068246) is 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(O)C(F)(F)F)n2)c1.O=Cc1nc(-c2cccc(C(=O)NCC3(c4nc(-c5ccccc5)cs4)CCOCC3)c2)no1.

What is the InChIKey of 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is JZIBUYRWNSUOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4S.C25H22N4O4S/c27-26(28,29)20(34)23-32-21(33-37-23)17-7-4-8-18(13-17)22(35)30-15-25(9-11-36-12-10-25)24-31-19(14-38-24)16-5-2-1-3-6-16;30-14-21-28-22(29-33-21)18-7-4-8-19(13-18)23(31)26-16-25(9-11-32-12-10-25)24-27-20(15-34-24)17-5-2-1-3-6-17/h1-8,13-14,20,34H,9-12,15H2,(H,30,35);1-8,13-15H,9-12,16H2,(H,26,31).

What are the key properties of 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide?

3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 1019.10 g/mol, XLogP of 9.08, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-formyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(2,2,2-trifluoro-1-hydroxyethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 159068246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).