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

C20H21N3O4S — CID 9362310

IUPACN-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccccc3)o2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-23(12-14-7-5-4-6-8-14)18(24)13-28-20-22-21-19(27-20)15-9-10-16(25-2)17(11-15)26-3/h4-11H,12-13H2,1-3H3
InChIKeyTZEDPDCZZOXFBA-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.50
Rot. Bonds8

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

N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 9362310) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID9362310
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccccc3)o2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-23(12-14-7-5-4-6-8-14)18(24)13-28-20-22-21-19(27-20)15-9-10-16(25-2)17(11-15)26-3/h4-11H,12-13H2,1-3H3
InChIKeyTZEDPDCZZOXFBA-UHFFFAOYSA-N
XLogP3.50
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-5-((3-fluoro-4-methoxybenzyl)sulfanyl)-1,3,4-oxadiazole
CID 2079916
Ethyl 2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 330196
2-{[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
CID 859852
2-[[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 865334
1-Phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3236579
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 4667854
2-[[2-(3-Methoxyphenyl)-1,3-dioxolan-2-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6480450
2-(3,4-Dimethoxyphenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 683351
2-(3,4-Dimethoxyphenyl)-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 755411
2,5-Bis(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 684605
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[[4-(4-methoxyphenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 71212395
1,3,4-Oxadiazole, 2,5-bis(3,4,5-trimethoxyphenyl)-
CID 31840

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 9362310) is N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is COc1ccc(-c2nnc(SCC(=O)N(C)Cc3ccccc3)o2)cc1OC.
What is the InChIKey of N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is TZEDPDCZZOXFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-23(12-14-7-5-4-6-8-14)18(24)13-28-20-22-21-19(27-20)15-9-10-16(25-2)17(11-15)26-3/h4-11H,12-13H2,1-3H3.
What are the key properties of N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 399.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 9362310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).