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

C15H17N3O3S — CID 862301

IUPAC2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(COc2ccccc2)o1)N1CCCC1
InChIInChI=1S/C15H17N3O3S/c19-14(18-8-4-5-9-18)11-22-15-17-16-13(21-15)10-20-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyDMHIZNKAVNGZCI-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.36
Rot. Bonds6

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

2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 862301) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID862301
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(COc2ccccc2)o1)N1CCCC1
InChIInChI=1S/C15H17N3O3S/c19-14(18-8-4-5-9-18)11-22-15-17-16-13(21-15)10-20-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyDMHIZNKAVNGZCI-UHFFFAOYSA-N
XLogP2.36
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-Phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 864811
1-Piperidin-1-yl-2-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 864816
2-[5-(3,5-Dimethyl-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 1134808
2-{[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 663604
4-({[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)morpholine
CID 866876
2-[[5-[(4-Bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1151505
N-Cyclohexyl-2-[5-(4-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 1151511
N-cyclohexyl-N-methyl-2-({5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
CID 2399766
2-(2,3-Dihydro-1,4-benzodioxin-2-yl)-5-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]-1,3,4-oxadiazole
CID 4433437
2-[5-(2-Methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 862270
2-[5-(4-Methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 862370
2-[5-(4-Fluoro-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-piperidin-1-yl-ethanone
CID 1134739

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 862301) is 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(COc2ccccc2)o1)N1CCCC1.
What is the InChIKey of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DMHIZNKAVNGZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-14(18-8-4-5-9-18)11-22-15-17-16-13(21-15)10-20-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 319.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 862301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).