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

C20H21N3O3S — CID 99944191

IUPAC2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C20H21N3O3S/c1-13-4-7-16(8-5-13)21-18(24)12-27-20-23-22-19(26-20)11-25-17-9-6-14(2)15(3)10-17/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKeyWBULJBDKNCDBFN-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.30
Rot. Bonds7

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

2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 99944191) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID99944191
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C20H21N3O3S/c1-13-4-7-16(8-5-13)21-18(24)12-27-20-23-22-19(26-20)11-25-17-9-6-14(2)15(3)10-17/h4-10H,11-12H2,1-3H3,(H,21,24)
InChIKeyWBULJBDKNCDBFN-UHFFFAOYSA-N
XLogP4.30
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 99944204
N-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4661129
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560
N-(3-bromo-4-methylphenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92658698
N-(4-ethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612718
N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 125133844
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
N-(4-bromo-3-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126013435
2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 2188953
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 99944226
N-(4-methoxyphenyl)-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126011669
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17304578

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 99944191) is 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)o2)cc1.
What is the InChIKey of 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is WBULJBDKNCDBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-4-7-16(8-5-13)21-18(24)12-27-20-23-22-19(26-20)11-25-17-9-6-14(2)15(3)10-17/h4-10H,11-12H2,1-3H3,(H,21,24).
What are the key properties of 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 383.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 99944191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).