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

C22H25N3O4S — CID 18116057

IUPACN-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NCCSCc3ccccc3)n2)cc1OC
InChIInChI=1S/C22H25N3O4S/c1-27-18-9-8-17(14-19(18)28-2)22-24-21(29-25-22)11-10-20(26)23-12-13-30-15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyNYOUXMPQQATYNN-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.74
Rot. Bonds11

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

N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 18116057) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID18116057
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCOc1ccc(-c2noc(CCC(=O)NCCSCc3ccccc3)n2)cc1OC
InChIInChI=1S/C22H25N3O4S/c1-27-18-9-8-17(14-19(18)28-2)22-24-21(29-25-22)11-10-20(26)23-12-13-30-15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyNYOUXMPQQATYNN-UHFFFAOYSA-N
XLogP3.74
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9270064
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pentylpropanamide
CID 18108283
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(naphthalen-1-ylmethyl)propanamide
CID 100761177
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760289
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 9270126
3-benzylsulfanyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 8798123
N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 110324148
4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyethyl)butanamide
CID 2031380
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)propanamide
CID 2002814
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N',N'-dimethylpropanehydrazide
CID 9092622
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 33263722
N-[(3,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17442023

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 18116057) is N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(-c2noc(CCC(=O)NCCSCc3ccccc3)n2)cc1OC.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is NYOUXMPQQATYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-27-18-9-8-17(14-19(18)28-2)22-24-21(29-25-22)11-10-20(26)23-12-13-30-15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 427.53 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 18116057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).