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

C21H23N3O3S — CID 1306535

IUPAC2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)NCCc2ccccc2)o1
InChIInChI=1S/C21H23N3O3S/c1-15-7-6-8-16(2)20(15)26-13-19-23-24-21(27-19)28-14-18(25)22-12-11-17-9-4-3-5-10-17/h3-10H,11-14H2,1-2H3,(H,22,25)
InChIKeyBCGRZAXHIBCGCQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.72
Rot. Bonds9

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

2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 1306535) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID1306535
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)NCCc2ccccc2)o1
InChIInChI=1S/C21H23N3O3S/c1-15-7-6-8-16(2)20(15)26-13-19-23-24-21(27-19)28-14-18(25)22-12-11-17-9-4-3-5-10-17/h3-10H,11-14H2,1-2H3,(H,22,25)
InChIKeyBCGRZAXHIBCGCQ-UHFFFAOYSA-N
XLogP3.72
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 1306535) is 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide is Cc1cccc(C)c1OCc1nnc(SCC(=O)NCCc2ccccc2)o1.
What is the InChIKey of 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is BCGRZAXHIBCGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-7-6-8-16(2)20(15)26-13-19-23-24-21(27-19)28-14-18(25)22-12-11-17-9-4-3-5-10-17/h3-10H,11-14H2,1-2H3,(H,22,25).
What are the key properties of 2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-phenylethyl)acetamide is sourced from PubChem (CID 1306535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).