N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol

C68H73F3N10O10S — CID 160866677

About N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol

N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol (PubChem CID 160866677) has the molecular formula C68H73F3N10O10S and a molecular weight of 1279.45 g/mol. Its IUPAC name is N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol.

Molecular Properties

• Compound Name: N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol
• PubChem CID: 160866677
• Molecular Formula: C68H73F3N10O10S
• Molecular Weight: 1279.45 g/mol
• Exact Mass: 1278.52
• IUPAC Name: N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol
• SMILES: CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCN(CC)CC)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(C(=O)NCCO)c3)no2)cc1OCC.OCCc1ccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)cc1
• InChI: InChI=1S/C27H36N4O3.C21H15F3N2O2S.C20H22N4O5/c1-5-31(6-2)17-16-28-23-14-13-20-21(23)10-9-11-22(20)26-29-27(34-30-26)19-12-15-24(32-7-3)25(18-19)33-8-4;22-21(23,24)18-16(14-4-2-1-3-5-14)12-17(29-18)20-25-19(26-28-20)15-8-6-13(7-9-15)10-11-27;1-3-27-16-6-5-14(12-17(16)28-4-2)20-23-18(24-29-20)13-7-8-21-15(11-13)19(26)22-9-10-25/h9-12,15,18,23,28H,5-8,13-14,16-17H2,1-4H3;1-9,12,27H,10-11H2;5-8,11-12,25H,3-4,9-10H2,1-2H3,(H,22,26)
• InChIKey: SLEYNHRGXUPAFE-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 251.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.45
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol?

The IUPAC name of N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol (CID 160866677) is N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol.

What is the SMILES notation for N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol?

The canonical SMILES for N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol is CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCN(CC)CC)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(C(=O)NCCO)c3)no2)cc1OCC.OCCc1ccc(-c2noc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)n2)cc1.

What is the InChIKey of N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol?

The InChIKey is SLEYNHRGXUPAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3.C21H15F3N2O2S.C20H22N4O5/c1-5-31(6-2)17-16-28-23-14-13-20-21(23)10-9-11-22(20)26-29-27(34-30-26)19-12-15-24(32-7-3)25(18-19)33-8-4;22-21(23,24)18-16(14-4-2-1-3-5-14)12-17(29-18)20-25-19(26-28-20)15-8-6-13(7-9-15)10-11-27;1-3-27-16-6-5-14(12-17(16)28-4-2)20-23-18(24-29-20)13-7-8-21-15(11-13)19(26)22-9-10-25/h9-12,15,18,23,28H,5-8,13-14,16-17H2,1-4H3;1-9,12,27H,10-11H2;5-8,11-12,25H,3-4,9-10H2,1-2H3,(H,22,26).

What are the key properties of N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol?

N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol has a molecular weight of 1279.45 g/mol, XLogP of 13.12, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N',N'-diethylethane-1,2-diamine;4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide;2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanol is sourced from PubChem (CID 160866677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).