5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole

C19H22FN5O3S — CID 50831741

IUPAC5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(Cn3cnc(S(=O)(=O)N4CCC(C)CC4)c3)no2)cc1F
InChIInChI=1S/C19H22FN5O3S/c1-13-5-7-25(8-6-13)29(26,27)18-11-24(12-21-18)10-17-22-19(28-23-17)15-4-3-14(2)16(20)9-15/h3-4,9,11-13H,5-8,10H2,1-2H3
InChIKeyAKWMYTZBNOGIMY-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.85
Rot. Bonds5

About 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole

5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 50831741) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID50831741
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2nc(Cn3cnc(S(=O)(=O)N4CCC(C)CC4)c3)no2)cc1F
InChIInChI=1S/C19H22FN5O3S/c1-13-5-7-25(8-6-13)29(26,27)18-11-24(12-21-18)10-17-22-19(28-23-17)15-4-3-14(2)16(20)9-15/h3-4,9,11-13H,5-8,10H2,1-2H3
InChIKeyAKWMYTZBNOGIMY-UHFFFAOYSA-N
XLogP2.85
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole (CID 50831741) is 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccc(-c2nc(Cn3cnc(S(=O)(=O)N4CCC(C)CC4)c3)no2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is AKWMYTZBNOGIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-13-5-7-25(8-6-13)29(26,27)18-11-24(12-21-18)10-17-22-19(28-23-17)15-4-3-14(2)16(20)9-15/h3-4,9,11-13H,5-8,10H2,1-2H3.
What are the key properties of 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole?
5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 419.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylphenyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylimidazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 50831741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).