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

C16H19N3O3S — CID 862298

IUPAC2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)N3CCCC3)o2)c1
InChIInChI=1S/C16H19N3O3S/c1-12-5-4-6-13(9-12)21-10-14-17-18-16(22-14)23-11-15(20)19-7-2-3-8-19/h4-6,9H,2-3,7-8,10-11H2,1H3
InChIKeySRZBAYAVAHLXBY-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.67
Rot. Bonds6

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

2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 862298) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID862298
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)N3CCCC3)o2)c1
InChIInChI=1S/C16H19N3O3S/c1-12-5-4-6-13(9-12)21-10-14-17-18-16(22-14)23-11-15(20)19-7-2-3-8-19/h4-6,9H,2-3,7-8,10-11H2,1H3
InChIKeySRZBAYAVAHLXBY-UHFFFAOYSA-N
XLogP2.67
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 864811
CID 864811
CID 864816
CID 864816
CID 1134808
CID 1134808
CID 663604
CID 663604
CID 862301
CID 862301
CID 862340
CID 862340
CID 866876
CID 866876
CID 2399766
CID 2399766
CID 862270
CID 862270
CID 862370
CID 862370
CID 1134739
CID 1134739
CID 1134879
CID 1134879

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 862298) is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1cccc(OCc2nnc(SCC(=O)N3CCCC3)o2)c1.
What is the InChIKey of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SRZBAYAVAHLXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12-5-4-6-13(9-12)21-10-14-17-18-16(22-14)23-11-15(20)19-7-2-3-8-19/h4-6,9H,2-3,7-8,10-11H2,1H3.
What are the key properties of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 333.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 862298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).