2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C16H19N3O4S — CID 859574

IUPAC2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)c(OC)c1
InChIInChI=1S/C16H19N3O4S/c1-21-11-5-6-12(13(9-11)22-2)15-17-18-16(23-15)24-10-14(20)19-7-3-4-8-19/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyUOGGJBQVLFOLPQ-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.47
Rot. Bonds6

About 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 859574) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID859574
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)c(OC)c1
InChIInChI=1S/C16H19N3O4S/c1-21-11-5-6-12(13(9-11)22-2)15-17-18-16(23-15)24-10-14(20)19-7-3-4-8-19/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyUOGGJBQVLFOLPQ-UHFFFAOYSA-N
XLogP2.47
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-{[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
CID 859852
2-[5-(2,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(3-methyl-piperidin-1-yl)-ethanone
CID 651718
2-[[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 865334
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2710942
2-[5-(2,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 645460
N-tert-butyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio]-N-(phenylmethyl)acetamide
CID 647616
Ethyl 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 649734
N-cyclohexyl-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 697202
2-(2,4-Dimethoxyphenyl)-5-(methylsulfanyl)-1,3,4-oxadiazole
CID 859571
1-({[5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-4-methylpiperidine
CID 866852
2-((5-(4-Ethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(pyrrolidin-1-yl)ethanone
CID 866859
2-{[5-(2,5-Dimethoxyphenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-1-(pyrrolidin-1-YL)ethan-1-one
CID 866877

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 859574) is 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is COc1ccc(-c2nnc(SCC(=O)N3CCCC3)o2)c(OC)c1.
What is the InChIKey of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is UOGGJBQVLFOLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-21-11-5-6-12(13(9-11)22-2)15-17-18-16(23-15)24-10-14(20)19-7-3-4-8-19/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 349.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 859574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).