3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole

C18H21N5O3S — CID 91911294

IUPAC3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCc1nc(S(=O)(=O)N2CCC(Cc3noc(-c4ccccc4)n3)C2)cn1C
InChIInChI=1S/C18H21N5O3S/c1-13-19-17(12-22(13)2)27(24,25)23-9-8-14(11-23)10-16-20-18(26-21-16)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3
InChIKeySTRYDBHHLLZYJY-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.03
Rot. Bonds5

About 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole

3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 91911294) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID91911294
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCc1nc(S(=O)(=O)N2CCC(Cc3noc(-c4ccccc4)n3)C2)cn1C
InChIInChI=1S/C18H21N5O3S/c1-13-19-17(12-22(13)2)27(24,25)23-9-8-14(11-23)10-16-20-18(26-21-16)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3
InChIKeySTRYDBHHLLZYJY-UHFFFAOYSA-N
XLogP2.03
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole (CID 91911294) is 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole is Cc1nc(S(=O)(=O)N2CCC(Cc3noc(-c4ccccc4)n3)C2)cn1C.
What is the InChIKey of 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is STRYDBHHLLZYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-13-19-17(12-22(13)2)27(24,25)23-9-8-14(11-23)10-16-20-18(26-21-16)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3.
What are the key properties of 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 387.47 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 91911294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).