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

C20H21N3O3S — CID 1308498

IUPACN-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)NCc2ccccc2)o1
InChIInChI=1S/C20H21N3O3S/c1-14-7-6-8-15(2)19(14)25-12-18-22-23-20(26-18)27-13-17(24)21-11-16-9-4-3-5-10-16/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyRBKOYLKGBMZZSL-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.67
Rot. Bonds8

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

N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 1308498) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID1308498
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(C)c1OCc1nnc(SCC(=O)NCc2ccccc2)o1
InChIInChI=1S/C20H21N3O3S/c1-14-7-6-8-15(2)19(14)25-12-18-22-23-20(26-18)27-13-17(24)21-11-16-9-4-3-5-10-16/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyRBKOYLKGBMZZSL-UHFFFAOYSA-N
XLogP3.67
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 1308498) is N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(C)c1OCc1nnc(SCC(=O)NCc2ccccc2)o1.
What is the InChIKey of N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is RBKOYLKGBMZZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-7-6-8-15(2)19(14)25-12-18-22-23-20(26-18)27-13-17(24)21-11-16-9-4-3-5-10-16/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 383.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1308498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).