N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide

C18H22N4O2S — CID 46448879

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCC(C)c1noc(CCC(=O)NCCSCc2ccccc2C#N)n1
InChIInChI=1S/C18H22N4O2S/c1-13(2)18-21-17(24-22-18)8-7-16(23)20-9-10-25-12-15-6-4-3-5-14(15)11-19/h3-6,13H,7-10,12H2,1-2H3,(H,20,23)
InChIKeyAMCNVXZKQKDYKZ-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.05
Rot. Bonds9

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 46448879) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID46448879
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCC(C)c1noc(CCC(=O)NCCSCc2ccccc2C#N)n1
InChIInChI=1S/C18H22N4O2S/c1-13(2)18-21-17(24-22-18)8-7-16(23)20-9-10-25-12-15-6-4-3-5-14(15)11-19/h3-6,13H,7-10,12H2,1-2H3,(H,20,23)
InChIKeyAMCNVXZKQKDYKZ-UHFFFAOYSA-N
XLogP3.05
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide
CID 46446404
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-(3-aminobutyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide;hydrochloride
CID 119496886
N-(3-hydroxybutyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 111433361
N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 112832495
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 51565788
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 46451070
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 46448957
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8757103
N-(3-hydroxy-4-methylpentyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 111461301
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
N-[[2-(hydroxymethyl)phenyl]methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 110908899

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 46448879) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide is CC(C)c1noc(CCC(=O)NCCSCc2ccccc2C#N)n1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is AMCNVXZKQKDYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-13(2)18-21-17(24-22-18)8-7-16(23)20-9-10-25-12-15-6-4-3-5-14(15)11-19/h3-6,13H,7-10,12H2,1-2H3,(H,20,23).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 358.47 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 46448879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).