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

C21H23N3O6S — CID 46355040

IUPACN-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(NC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1OC
InChIInChI=1S/C21H23N3O6S/c1-14-4-7-16(8-5-14)31(26,27)13-19-23-21(30-24-19)11-10-20(25)22-15-6-9-17(28-2)18(12-15)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyDUIOOSAUESSIQV-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.94
Rot. Bonds9

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

N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 46355040) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID46355040
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(NC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1OC
InChIInChI=1S/C21H23N3O6S/c1-14-4-7-16(8-5-14)31(26,27)13-19-23-21(30-24-19)11-10-20(25)22-15-6-9-17(28-2)18(12-15)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyDUIOOSAUESSIQV-UHFFFAOYSA-N
XLogP2.94
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355087
N-(2-chloro-4-methylphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355066
N-(3-chloro-4-methylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355119
N-(2-bromophenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355041
N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355067
N-(4-ethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801231
N-(4-acetylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355099
N-(3-chloro-4-methoxyphenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9083038
N-(3-chloro-4-methylphenyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26688026
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46354981
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46355126
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 N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 46355040) is N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(NC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is DUIOOSAUESSIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-14-4-7-16(8-5-14)31(26,27)13-19-23-21(30-24-19)11-10-20(25)22-15-6-9-17(28-2)18(12-15)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 445.50 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 46355040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).