(3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one

C17H20FN3O2S — CID 97220378

IUPAC(3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@@H](SCc2nc(Cc3ccc(F)cc3)no2)C1=O
InChIInChI=1S/C17H20FN3O2S/c1-11(2)21-8-7-14(17(21)22)24-10-16-19-15(20-23-16)9-12-3-5-13(18)6-4-12/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyTXUUOOYCMOEKBL-CQSZACIVSA-N
MW349.43 g/mol
LogP3.04
Rot. Bonds6

About (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one

(3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 97220378) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID97220378
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name(3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@@H](SCc2nc(Cc3ccc(F)cc3)no2)C1=O
InChIInChI=1S/C17H20FN3O2S/c1-11(2)21-8-7-14(17(21)22)24-10-16-19-15(20-23-16)9-12-3-5-13(18)6-4-12/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1
InChIKeyTXUUOOYCMOEKBL-CQSZACIVSA-N
XLogP3.04
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one (CID 97220378) is (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC[C@@H](SCc2nc(Cc3ccc(F)cc3)no2)C1=O.
What is the InChIKey of (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is TXUUOOYCMOEKBL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-11(2)21-8-7-14(17(21)22)24-10-16-19-15(20-23-16)9-12-3-5-13(18)6-4-12/h3-6,11,14H,7-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one?
(3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 349.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 97220378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).