5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole

C11H19N3O2S — CID 65130222

IUPAC5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCSCc1noc(C2CC(OC)CN2)n1
InChIInChI=1S/C11H19N3O2S/c1-3-4-17-7-10-13-11(16-14-10)9-5-8(15-2)6-12-9/h8-9,12H,3-7H2,1-2H3
InChIKeyKYZFNRPJBOCIHX-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.76
Rot. Bonds6

About 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole

5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65130222) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65130222
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCSCc1noc(C2CC(OC)CN2)n1
InChIInChI=1S/C11H19N3O2S/c1-3-4-17-7-10-13-11(16-14-10)9-5-8(15-2)6-12-9/h8-9,12H,3-7H2,1-2H3
InChIKeyKYZFNRPJBOCIHX-UHFFFAOYSA-N
XLogP1.76
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxypyrrolidin-2-yl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134664
3-(cyclohexylsulfanylmethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467038
5-(4-methoxypyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142036
3-[(2-fluorophenyl)sulfanylmethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467055
3-[2-(2,2-difluoroethoxy)ethyl]-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103467171
5-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 86775507
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 154735478
4-[[5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43101745
ethyl 5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631467
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
CID 103473020
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65129615
3-(4-ethylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104971418

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole (CID 65130222) is 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole is CCCSCc1noc(C2CC(OC)CN2)n1.
What is the InChIKey of 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is KYZFNRPJBOCIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-4-17-7-10-13-11(16-14-10)9-5-8(15-2)6-12-9/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole?
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 257.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65130222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).