5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole

C17H19N3O3S — CID 119041784

IUPAC5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCCn1c(C)cc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)c1C
InChIInChI=1S/C17H19N3O3S/c1-5-20-11(2)10-15(12(20)3)17-18-16(19-23-17)13-6-8-14(9-7-13)24(4,21)22/h6-10H,5H2,1-4H3
InChIKeyKJWMRLXEASMPIA-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.25
Rot. Bonds4

About 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole

5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole (PubChem CID 119041784) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
PubChem CID119041784
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCCn1c(C)cc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)c1C
InChIInChI=1S/C17H19N3O3S/c1-5-20-11(2)10-15(12(20)3)17-18-16(19-23-17)13-6-8-14(9-7-13)24(4,21)22/h6-10H,5H2,1-4H3
InChIKeyKJWMRLXEASMPIA-UHFFFAOYSA-N
XLogP3.25
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-butan-2-yl]-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 95098288
N-[(2R)-butan-2-yl]-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 95098287
2-methyl-5-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyridine-3-carbonitrile
CID 167910959
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 53155572
3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 78803769
5-(4-methylsulfonylphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole
CID 136531296
3-(4-methylsulfonylphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 124505405
1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 146138285
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 53155597
4-methyl-N-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 30332728
N-(2-methylbutan-2-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 46397258
3-methyl-5-(4-methylsulfonylphenyl)-1,2-oxazole
CID 116868966

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole (CID 119041784) is 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole is CCn1c(C)cc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)no2)c1C.
What is the InChIKey of 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
The InChIKey is KJWMRLXEASMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-5-20-11(2)10-15(12(20)3)17-18-16(19-23-17)13-6-8-14(9-7-13)24(4,21)22/h6-10H,5H2,1-4H3.
What are the key properties of 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole?
5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole has a molecular weight of 345.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 119041784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).