1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

C17H21N3O2S — CID 100690604

IUPAC1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](c2nc(-c3cccc(CSC)c3)no2)C1
InChIInChI=1S/C17H21N3O2S/c1-3-15(21)20-8-7-14(10-20)17-18-16(19-22-17)13-6-4-5-12(9-13)11-23-2/h4-6,9,14H,3,7-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyKGSHWWKYJKRKKK-CQSZACIVSA-N
MW331.44 g/mol
LogP3.33
Rot. Bonds5

About 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 100690604) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID100690604
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](c2nc(-c3cccc(CSC)c3)no2)C1
InChIInChI=1S/C17H21N3O2S/c1-3-15(21)20-8-7-14(10-20)17-18-16(19-22-17)13-6-4-5-12(9-13)11-23-2/h4-6,9,14H,3,7-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyKGSHWWKYJKRKKK-CQSZACIVSA-N
XLogP3.33
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
2-(3-methoxyphenyl)-1-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 1454443
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 87053047
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 42760505
1-[(3R)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471671
1-[(3S)-3-[3-[4-[(2R)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471670
1-[(3S)-3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 129471672
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760396
2-methoxy-1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 3879155
1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 95161118
N-[2-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 70313533

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one (CID 100690604) is 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](c2nc(-c3cccc(CSC)c3)no2)C1.
What is the InChIKey of 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is KGSHWWKYJKRKKK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-15(21)20-8-7-14(10-20)17-18-16(19-22-17)13-6-4-5-12(9-13)11-23-2/h4-6,9,14H,3,7-8,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one?
1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 331.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[3-(methylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 100690604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).