N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C22H25N3O4S — CID 155945804

IUPACN-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)c1ccc(-c2noc(CCC(=O)N(C)c3cccc(S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C22H25N3O4S/c1-15(2)16-8-10-17(11-9-16)22-23-20(29-24-22)12-13-21(26)25(3)18-6-5-7-19(14-18)30(4,27)28/h5-11,14-15H,12-13H2,1-4H3
InChIKeyKJYOJXRHWZRHKT-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.86
Rot. Bonds7

About N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 155945804) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID155945804
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCC(C)c1ccc(-c2noc(CCC(=O)N(C)c3cccc(S(C)(=O)=O)c3)n2)cc1
InChIInChI=1S/C22H25N3O4S/c1-15(2)16-8-10-17(11-9-16)22-23-20(29-24-22)12-13-21(26)25(3)18-6-5-7-19(14-18)30(4,27)28/h5-11,14-15H,12-13H2,1-4H3
InChIKeyKJYOJXRHWZRHKT-UHFFFAOYSA-N
XLogP3.86
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methoxy-N-methyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46577796
N-(3-chlorophenyl)-N-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 122581670
N-[(3,4-difluorophenyl)methyl]-N-methyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55557943
N-ethyl-N-[(3-fluorophenyl)methyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55509879
N-methyl-N-piperidin-4-yl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119442118
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189
N-(2,6-diethylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31078421
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 35347663
N-(2-chlorophenyl)-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22431073
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46588539
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-2-ylpropanamide
CID 31113619
N-(3-aminopropyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 119406004

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 155945804) is N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CC(C)c1ccc(-c2noc(CCC(=O)N(C)c3cccc(S(C)(=O)=O)c3)n2)cc1.
What is the InChIKey of N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is KJYOJXRHWZRHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15(2)16-8-10-17(11-9-16)22-23-20(29-24-22)12-13-21(26)25(3)18-6-5-7-19(14-18)30(4,27)28/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 427.53 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylsulfonylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 155945804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).