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

C23H27N3O4S — CID 55398479

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1
InChIInChI=1S/C23H27N3O4S/c1-5-12-26(14-17-8-6-16(2)7-9-17)21(27)15-31-23-25-24-22(30-23)18-10-11-19(28-3)20(13-18)29-4/h6-11,13H,5,12,14-15H2,1-4H3
InChIKeyLAQZZFUPQVJUDV-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.59
Rot. Bonds10

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

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide (PubChem CID 55398479) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
PubChem CID55398479
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1
InChIInChI=1S/C23H27N3O4S/c1-5-12-26(14-17-8-6-16(2)7-9-17)21(27)15-31-23-25-24-22(30-23)18-10-11-19(28-3)20(13-18)29-4/h6-11,13H,5,12,14-15H2,1-4H3
InChIKeyLAQZZFUPQVJUDV-UHFFFAOYSA-N
XLogP4.59
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 78798952
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 38843447
N-[(3-methoxy-4-propoxyphenyl)methyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropanamide
CID 55413074
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1139697
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7458141
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7560893
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 9362151
N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40842820
N-benzyl-N-(furan-2-ylmethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581957
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25408431
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dichlorophenyl)methyl]-N-ethylacetamide
CID 52705708

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide (CID 55398479) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide is CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
The InChIKey is LAQZZFUPQVJUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-5-12-26(14-17-8-6-16(2)7-9-17)21(27)15-31-23-25-24-22(30-23)18-10-11-19(28-3)20(13-18)29-4/h6-11,13H,5,12,14-15H2,1-4H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide has a molecular weight of 441.55 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide is sourced from PubChem (CID 55398479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).