N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C23H27N3O4S — CID 1172946

IUPACN-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(OC)c1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)26(14-16-9-7-6-8-10-16)20(27)15-31-22-25-24-21(30-22)18-12-11-17(28-4)13-19(18)29-5/h6-13H,14-15H2,1-5H3
InChIKeyFWHFSTKVMAHESR-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.67
Rot. Bonds8

About N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 1172946) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID1172946
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(OC)c1
InChIInChI=1S/C23H27N3O4S/c1-23(2,3)26(14-16-9-7-6-8-10-16)20(27)15-31-22-25-24-21(30-22)18-12-11-17(28-4)13-19(18)29-5/h6-13H,14-15H2,1-5H3
InChIKeyFWHFSTKVMAHESR-UHFFFAOYSA-N
XLogP4.67
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate
CID 9067347
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 7661411
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 17437085
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1172941
1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7534438
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 17427355
N-[(2S)-butan-2-yl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661344
N-[(1S)-1-cyclopropylethyl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8644404
2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-benzyl-N-tert-butylacetamide
CID 1432617
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7661386
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1172936
N-(2,4-dimethoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2707033

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 1172946) is N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)c(OC)c1.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is FWHFSTKVMAHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-23(2,3)26(14-16-9-7-6-8-10-16)20(27)15-31-22-25-24-21(30-22)18-12-11-17(28-4)13-19(18)29-5/h6-13H,14-15H2,1-5H3.
What are the key properties of N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1172946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).