N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H23N3O4S — CID 645157

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-14-5-4-6-16(11-14)20-23-24-21(28-20)29-13-19(25)22-10-9-15-7-8-17(26-2)18(12-15)27-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25)
InChIKeyJDSTZSYKWPWHOA-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.51
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 645157) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID645157
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-14-5-4-6-16(11-14)20-23-24-21(28-20)29-13-19(25)22-10-9-15-7-8-17(26-2)18(12-15)27-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25)
InChIKeyJDSTZSYKWPWHOA-UHFFFAOYSA-N
XLogP3.51
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-cyclohexyl-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 697202
2-[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-phenethyl-acetamide
CID 1073178
N-(benzylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2105426
N-cyclohexyl-2-{[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-methylacetamide
CID 3435511
N-Benzyl-2-{[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-N-methylacetamide
CID 9362310
S-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] N-[5-(3,5-difluorophenoxy)pentyl]carbamothioate
CID 73351940
N-[2-(3-methoxyphenyl)ethyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 168278422
2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 168297778
N,N-dibutyl-2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 658441
N-cyclohexyl-2-{[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 2155715
2-((5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(1-phenylethyl)acetamide
CID 2937741
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2420364

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 645157) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is JDSTZSYKWPWHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14-5-4-6-16(11-14)20-23-24-21(28-20)29-13-19(25)22-10-9-15-7-8-17(26-2)18(12-15)27-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 645157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).