5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole

C20H22N6O3S — CID 50832050

IUPAC5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC1CCN(S(=O)(=O)c2cn(Cc3noc(-c4ccc5cc[nH]c5c4)n3)cn2)CC1
InChIInChI=1S/C20H22N6O3S/c1-14-5-8-26(9-6-14)30(27,28)19-12-25(13-22-19)11-18-23-20(29-24-18)16-3-2-15-4-7-21-17(15)10-16/h2-4,7,10,12-14,21H,5-6,8-9,11H2,1H3
InChIKeyPPEWEWVZKGQSOV-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.88
Rot. Bonds5

About 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole

5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 50832050) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID50832050
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCC1CCN(S(=O)(=O)c2cn(Cc3noc(-c4ccc5cc[nH]c5c4)n3)cn2)CC1
InChIInChI=1S/C20H22N6O3S/c1-14-5-8-26(9-6-14)30(27,28)19-12-25(13-22-19)11-18-23-20(29-24-18)16-3-2-15-4-7-21-17(15)10-16/h2-4,7,10,12-14,21H,5-6,8-9,11H2,1H3
InChIKeyPPEWEWVZKGQSOV-UHFFFAOYSA-N
XLogP2.88
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 50832050) is 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole is CC1CCN(S(=O)(=O)c2cn(Cc3noc(-c4ccc5cc[nH]c5c4)n3)cn2)CC1.
What is the InChIKey of 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is PPEWEWVZKGQSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-14-5-8-26(9-6-14)30(27,28)19-12-25(13-22-19)11-18-23-20(29-24-18)16-3-2-15-4-7-21-17(15)10-16/h2-4,7,10,12-14,21H,5-6,8-9,11H2,1H3.
What are the key properties of 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole?
5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 426.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-6-yl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50832050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).