N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide

C20H19N3O5S — CID 3986405

IUPACN-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(NC(C)=O)cc3)o2)cc1OC
InChIInChI=1S/C20H19N3O5S/c1-12(24)21-15-7-4-13(5-8-15)16(25)11-29-20-23-22-19(28-20)14-6-9-17(26-2)18(10-14)27-3/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyZIRGJZWXUYLNQH-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.69
Rot. Bonds8

About N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide

N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide (PubChem CID 3986405) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
PubChem CID3986405
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(NC(C)=O)cc3)o2)cc1OC
InChIInChI=1S/C20H19N3O5S/c1-12(24)21-15-7-4-13(5-8-15)16(25)11-29-20-23-22-19(28-20)14-6-9-17(26-2)18(10-14)27-3/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyZIRGJZWXUYLNQH-UHFFFAOYSA-N
XLogP3.69
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2-{[5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoic acid
CID 2392265
2-((5-(3-Hydroxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1206453
N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide (8c)
CID 122362928
N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}-2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide (8e)
CID 122362929
[{2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-(4-fluoro-phenyl)-amino]-acetic acid ethyl ester
CID 652722
N-(4-{2-[5-(4-Ethanesulfonylamino-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-2-methoxy-phenyl)-acetamide
CID 653071
({2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 653792
2-(3,4-dimethoxyphenyl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 1301263
2-(3,4-dimethoxyphenyl)-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 1311013
3-{[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-methoxyphenyl)propanamide
CID 1940495
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155755
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2155812

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide (CID 3986405) is N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide is COc1ccc(-c2nnc(SCC(=O)c3ccc(NC(C)=O)cc3)o2)cc1OC.
What is the InChIKey of N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide?
The InChIKey is ZIRGJZWXUYLNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12(24)21-15-7-4-13(5-8-15)16(25)11-29-20-23-22-19(28-20)14-6-9-17(26-2)18(10-14)27-3/h4-10H,11H2,1-3H3,(H,21,24).
What are the key properties of N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide?
N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 413.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 3986405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).