2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

C21H23N3O4S — CID 2188953

IUPAC2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-26-17-10-8-16(9-11-17)22-18(25)13-29-21-24-23-19(28-21)12-27-20-14(2)6-5-7-15(20)3/h5-11H,4,12-13H2,1-3H3,(H,22,25)
InChIKeyZVRYYGCNSCCYRM-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.39
Rot. Bonds9

About 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 2188953) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID2188953
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-26-17-10-8-16(9-11-17)22-18(25)13-29-21-24-23-19(28-21)12-27-20-14(2)6-5-7-15(20)3/h5-11H,4,12-13H2,1-3H3,(H,22,25)
InChIKeyZVRYYGCNSCCYRM-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide with MolForge

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1301851
N-(4-ethoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060582
ethyl 4-[[2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 34883175
N-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3146739
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 99944191
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 99944204
N-(4-ethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612718
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1305577
N-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4661129
4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1286639

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 2188953) is 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1.
What is the InChIKey of 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is ZVRYYGCNSCCYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-26-17-10-8-16(9-11-17)22-18(25)13-29-21-24-23-19(28-21)12-27-20-14(2)6-5-7-15(20)3/h5-11H,4,12-13H2,1-3H3,(H,22,25).
What are the key properties of 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2188953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).