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

C22H25N3O4S — CID 46355067

IUPACN-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(CCNC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C22H25N3O4S/c1-16-3-7-18(8-4-16)13-14-23-21(26)11-12-22-24-20(25-29-22)15-30(27,28)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,23,26)
InChIKeyQDFZWSZUGYJDEZ-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.95
Rot. Bonds9

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

N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 46355067) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID46355067
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(CCNC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C22H25N3O4S/c1-16-3-7-18(8-4-16)13-14-23-21(26)11-12-22-24-20(25-29-22)15-30(27,28)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,23,26)
InChIKeyQDFZWSZUGYJDEZ-UHFFFAOYSA-N
XLogP2.95
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 46355090
3-[3-[(4-chlorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 46355033
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-[(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-(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-(3-ethoxypropyl)propanamide
CID 46354992
N-(4-ethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801231
N-(2,6-dimethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801332
N-(2-chloro-4,6-dimethoxyphenyl)-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355087
N-butan-2-yl-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801287

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 46355067) is N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(CCNC(=O)CCc2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is QDFZWSZUGYJDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-16-3-7-18(8-4-16)13-14-23-21(26)11-12-22-24-20(25-29-22)15-30(27,28)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,23,26).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 427.53 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-3-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 46355067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).