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

C16H19N3O4S — CID 862370

IUPAC2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C16H19N3O4S/c1-21-12-4-6-13(7-5-12)22-10-14-17-18-16(23-14)24-11-15(20)19-8-2-3-9-19/h4-7H,2-3,8-11H2,1H3
InChIKeyXAPIFZRHVHIGPY-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.37
Rot. Bonds7

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

2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 862370) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID862370
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C16H19N3O4S/c1-21-12-4-6-13(7-5-12)22-10-14-17-18-16(23-14)24-11-15(20)19-8-2-3-9-19/h4-7H,2-3,8-11H2,1H3
InChIKeyXAPIFZRHVHIGPY-UHFFFAOYSA-N
XLogP2.37
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 862370) is 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is COc1ccc(OCc2nnc(SCC(=O)N3CCCC3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XAPIFZRHVHIGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-21-12-4-6-13(7-5-12)22-10-14-17-18-16(23-14)24-11-15(20)19-8-2-3-9-19/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 349.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 862370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).