3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol — IUPAC name, SMILES, InChIKey & properties

Name: 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol

3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol (PubChem CID 159523675) has the molecular formula C90H88N12O9S2 and a molecular weight of 1545.90 g/mol. Its IUPAC name is 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol.

Molecular Properties

Compound Name	3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol
PubChem CID	159523675
Molecular Formula	C90H88N12O9S2
Molecular Weight	1545.90 g/mol
Exact Mass	1544.62
IUPAC Name	3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol
SMILES	CCOc1ccc(-c2nc(-c3cccc4[nH]cnc34)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCN(CC)CC)no2)cc1OCC.Cc1sc(-c2nc(-c3ccc(CCO)cc3)no2)cc1-c1ccccc1.Cc1sc(-c2nc(-c3cccc4ccccc34)no2)cc1-c1ccccc1
InChI	InChI=1S/C27H36N4O3.C23H16N2OS.C21H18N2O2S.C19H18N4O3/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;1-15-20(17-8-3-2-4-9-17)14-21(27-15)23-24-22(25-26-23)19-13-7-11-16-10-5-6-12-18(16)19;1-14-18(16-5-3-2-4-6-16)13-19(26-14)21-22-20(23-25-21)17-9-7-15(8-10-17)11-12-24;1-3-24-15-9-8-12(10-16(15)25-4-2)19-22-18(23-26-19)13-6-5-7-14-17(13)21-11-20-14/h9-12,15,18,23,28H,5-8,13-14,16-17H2,1-4H3;2-14H,1H3;2-10,13,24H,11-12H2,1H3;5-11H,3-4H2,1-2H3,(H,20,21)
InChIKey	MCCVNLQODPVDAZ-UHFFFAOYSA-N
XLogP	20.77
TPSA	256.78 Å²
H-Bond Donors	3
H-Bond Acceptors	22
Rotatable Bonds	26
Heavy Atoms	113
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.90
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Analyze 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol?

The IUPAC name of 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol (CID 159523675) is 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol.

What is the SMILES notation for 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol?

The canonical SMILES for 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol is CCOc1ccc(-c2nc(-c3cccc4[nH]cnc34)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCN(CC)CC)no2)cc1OCC.Cc1sc(-c2nc(-c3ccc(CCO)cc3)no2)cc1-c1ccccc1.Cc1sc(-c2nc(-c3cccc4ccccc34)no2)cc1-c1ccccc1.

What is the InChIKey of 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol?

The InChIKey is MCCVNLQODPVDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3.C23H16N2OS.C21H18N2O2S.C19H18N4O3/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;1-15-20(17-8-3-2-4-9-17)14-21(27-15)23-24-22(25-26-23)19-13-7-11-16-10-5-6-12-18(16)19;1-14-18(16-5-3-2-4-6-16)13-19(26-14)21-22-20(23-25-21)17-9-7-15(8-10-17)11-12-24;1-3-24-15-9-8-12(10-16(15)25-4-2)19-22-18(23-26-19)13-6-5-7-14-17(13)21-11-20-14/h9-12,15,18,23,28H,5-8,13-14,16-17H2,1-4H3;2-14H,1H3;2-10,13,24H,11-12H2,1H3;5-11H,3-4H2,1-2H3,(H,20,21).

What are the key properties of 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol?

Where does this data come from?

All data for 3-(1H-benzimidazol-4-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;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;5-(5-methyl-4-phenylthiophen-2-yl)-3-naphthalen-1-yl-1,2,4-oxadiazole;2-[4-[5-(5-methyl-4-phenylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol is sourced from PubChem (CID 159523675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).