tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate

C22H30FN3O4S — CID 68912258

IUPACtert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
SMILESCSc1ccc(-c2noc(CCCOC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1F
InChIInChI=1S/C22H30FN3O4S/c1-22(2,3)29-21(27)26-11-9-16(10-12-26)28-13-5-6-19-24-20(25-30-19)15-7-8-18(31-4)17(23)14-15/h7-8,14,16H,5-6,9-13H2,1-4H3
InChIKeyFYSRFJCFZZTPHU-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate (PubChem CID 68912258) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
PubChem CID68912258
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Nametert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
SMILESCSc1ccc(-c2noc(CCCOC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1F
InChIInChI=1S/C22H30FN3O4S/c1-22(2,3)29-21(27)26-11-9-16(10-12-26)28-13-5-6-19-24-20(25-30-19)15-7-8-18(31-4)17(23)14-15/h7-8,14,16H,5-6,9-13H2,1-4H3
InChIKeyFYSRFJCFZZTPHU-UHFFFAOYSA-N
XLogP4.95
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane
CID 143388078
tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022787
tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24862850
tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 53492681
tert-butyl 4-[1-[3-(3-fluoro-4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24863006
tert-butyl 4-[4-(3-fluoro-4-methylsulfanylphenyl)-1-methoxybutyl]piperidine-1-carboxylate
CID 59234118
tert-butyl 4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate
CID 75526735
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710
tert-butyl 3-[1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]ethyl]piperidine-1-carboxylate
CID 166210849
tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
tert-butyl 4-[3-(3-bromo-2-methylphenyl)propoxy]piperidine-1-carboxylate
CID 170321806
tert-butyl (3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
CID 151701098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate (CID 68912258) is tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate is CSc1ccc(-c2noc(CCCOC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1F.
What is the InChIKey of tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate?
The InChIKey is FYSRFJCFZZTPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-22(2,3)29-21(27)26-11-9-16(10-12-26)28-13-5-6-19-24-20(25-30-19)15-7-8-18(31-4)17(23)14-15/h7-8,14,16H,5-6,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate has a molecular weight of 451.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68912258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).