ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

C24H26FN3O6S — CID 76798056

About ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate

ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 76798056) has the molecular formula C24H26FN3O6S and a molecular weight of 503.55 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• PubChem CID: 76798056
• Molecular Formula: C24H26FN3O6S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.15
• IUPAC Name: ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(F)cc2)ON=C2C(=Cc3ccc(NS(C)(=O)=O)c(OC)c3)CCCN21
• InChI: InChI=1S/C24H26FN3O6S/c1-4-33-23(29)24(18-8-10-19(25)11-9-18)28-13-5-6-17(22(28)26-34-24)14-16-7-12-20(21(15-16)32-2)27-35(3,30)31/h7-12,14-15,27H,4-6,13H2,1-3H3
• InChIKey: YDIYLXXPNCHIKV-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The IUPAC name of ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate (CID 76798056) is ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The canonical SMILES for ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is CCOC(=O)C1(c2ccc(F)cc2)ON=C2C(=Cc3ccc(NS(C)(=O)=O)c(OC)c3)CCCN21.

What is the InChIKey of ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

The InChIKey is YDIYLXXPNCHIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O6S/c1-4-33-23(29)24(18-8-10-19(25)11-9-18)28-13-5-6-17(22(28)26-34-24)14-16-7-12-20(21(15-16)32-2)27-35(3,30)31/h7-12,14-15,27H,4-6,13H2,1-3H3.

What are the key properties of ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate?

ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 503.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(4-fluorophenyl)-8-[[4-(methanesulfonamido)-3-methoxyphenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 76798056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).