3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide

C21H23N3O4S2 — CID 46355090

IUPAC3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CNC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-15-3-9-18(10-4-15)30(26,27)14-19-23-21(28-24-19)12-11-20(25)22-13-16-5-7-17(29-2)8-6-16/h3-10H,11-14H2,1-2H3,(H,22,25)
InChIKeyMMZPZTHPYQGLED-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.32
Rot. Bonds9

About 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide

3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide (PubChem CID 46355090) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
PubChem CID46355090
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
SMILESCSc1ccc(CNC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C21H23N3O4S2/c1-15-3-9-18(10-4-15)30(26,27)14-19-23-21(28-24-19)12-11-20(25)22-13-16-5-7-17(29-2)8-6-16/h3-10H,11-14H2,1-2H3,(H,22,25)
InChIKeyMMZPZTHPYQGLED-UHFFFAOYSA-N
XLogP3.32
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355067
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 46355112
N-[(4-chlorophenyl)methyl]-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355104
N-(2-chloro-4-methylphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355066
N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355041
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 22579440
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46355126
N-(4-ethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801231
N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355040
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46354981
3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 46355020
N-(2,6-dimethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801332

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The IUPAC name of 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide (CID 46355090) is 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The canonical SMILES for 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide is CSc1ccc(CNC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1.
What is the InChIKey of 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
The InChIKey is MMZPZTHPYQGLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-15-3-9-18(10-4-15)30(26,27)14-19-23-21(28-24-19)12-11-20(25)22-13-16-5-7-17(29-2)8-6-16/h3-10H,11-14H2,1-2H3,(H,22,25).
What are the key properties of 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide?
3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide has a molecular weight of 445.57 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide is sourced from PubChem (CID 46355090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).