tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane

C24H35N3O4S — CID 143388078

IUPACtert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane
SMILESC=Cc1cc(-c2noc(COC3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1SC.CC
InChIInChI=1S/C22H29N3O4S.C2H6/c1-6-15-13-16(7-8-18(15)30-5)20-23-19(29-24-20)14-27-17-9-11-25(12-10-17)21(26)28-22(2,3)4;1-2/h6-8,13,17H,1,9-12,14H2,2-5H3;1-2H3
InChIKeyPPZDUKVLZRJBBU-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.04
Rot. Bonds6

About tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane

tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane (PubChem CID 143388078) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane
PubChem CID143388078
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Nametert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane
SMILESC=Cc1cc(-c2noc(COC3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1SC.CC
InChIInChI=1S/C22H29N3O4S.C2H6/c1-6-15-13-16(7-8-18(15)30-5)20-23-19(29-24-20)14-27-17-9-11-25(12-10-17)21(26)28-22(2,3)4;1-2/h6-8,13,17H,1,9-12,14H2,2-5H3;1-2H3
InChIKeyPPZDUKVLZRJBBU-UHFFFAOYSA-N
XLogP6.04
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[3-[3-(3-fluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]propoxy]piperidine-1-carboxylate
CID 68912258
tert-butyl 4-[[3-(3-methoxy-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022787
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
propan-2-yl 4-[[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022689
tert-butyl 4-[[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127589
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-[1-[3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 74337457
tert-butyl 4-[1-[3-(3-fluoro-4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24863006
pentyl 4-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]piperidine-1-carboxylate
CID 11749160
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
CID 33083338
tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane (CID 143388078) is tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane is C=Cc1cc(-c2noc(COC3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1SC.CC.
What is the InChIKey of tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane?
The InChIKey is PPZDUKVLZRJBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S.C2H6/c1-6-15-13-16(7-8-18(15)30-5)20-23-19(29-24-20)14-27-17-9-11-25(12-10-17)21(26)28-22(2,3)4;1-2/h6-8,13,17H,1,9-12,14H2,2-5H3;1-2H3.
What are the key properties of tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane?
tert-butyl 4-[[3-(3-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane has a molecular weight of 461.63 g/mol, XLogP of 6.04, 6 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-ethenyl-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 143388078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).