N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H22N4O3S — CID 1170145

IUPACN-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1
InChIInChI=1S/C20H22N4O3S/c1-13-5-4-6-17(14(13)2)22-18(25)12-28-20-24-23-19(27-20)11-21-15-7-9-16(26-3)10-8-15/h4-10,21H,11-12H2,1-3H3,(H,22,25)
InChIKeyLYQYCWUAAGIELK-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.04
Rot. Bonds8

About N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 1170145) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID1170145
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1
InChIInChI=1S/C20H22N4O3S/c1-13-5-4-6-17(14(13)2)22-18(25)12-28-20-24-23-19(27-20)11-21-15-7-9-16(26-3)10-8-15/h4-10,21H,11-12H2,1-3H3,(H,22,25)
InChIKeyLYQYCWUAAGIELK-UHFFFAOYSA-N
XLogP4.04
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1130152
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 4647985
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2032833
N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502151
N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
CID 1133978
N-(2,4-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3167516
N-(2,3-dimethylphenyl)-3-(4-methoxyanilino)propanamide
CID 109035957
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1119483
N-(4-methoxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1300503
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126024053
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7562644
2-[[5-[4-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16761436

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 1170145) is N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is LYQYCWUAAGIELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-5-4-6-17(14(13)2)22-18(25)12-28-20-24-23-19(27-20)11-21-15-7-9-16(26-3)10-8-15/h4-10,21H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1170145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).