(3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one

C17H21N3O2S — CID 97069449

IUPAC(3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one
SMILESCCc1noc(CS[C@@H]2CCCN(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C17H21N3O2S/c1-2-15-18-16(22-19-15)12-23-14-9-6-10-20(17(14)21)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m1/s1
InChIKeyUHBKTXIQKCHHOK-CQSZACIVSA-N
MW331.44 g/mol
LogP3.06
Rot. Bonds6

About (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one

(3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one (PubChem CID 97069449) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one
PubChem CID97069449
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one
SMILESCCc1noc(CS[C@@H]2CCCN(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C17H21N3O2S/c1-2-15-18-16(22-19-15)12-23-14-9-6-10-20(17(14)21)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m1/s1
InChIKeyUHBKTXIQKCHHOK-CQSZACIVSA-N
XLogP3.06
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one?
The IUPAC name of (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one (CID 97069449) is (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one?
The canonical SMILES for (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one is CCc1noc(CS[C@@H]2CCCN(Cc3ccccc3)C2=O)n1.
What is the InChIKey of (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one?
The InChIKey is UHBKTXIQKCHHOK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-15-18-16(22-19-15)12-23-14-9-6-10-20(17(14)21)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one?
(3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one has a molecular weight of 331.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]piperidin-2-one is sourced from PubChem (CID 97069449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).