tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate

C21H35N3O6S — CID 143388143

IUPACtert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
SMILESCOC1CC(S(C)=O)CCC1c1nc(COC2CCN(C(=O)OC(C)(C)C)CC2)no1
InChIInChI=1S/C21H35N3O6S/c1-21(2,3)29-20(25)24-10-8-14(9-11-24)28-13-18-22-19(30-23-18)16-7-6-15(31(5)26)12-17(16)27-4/h14-17H,6-13H2,1-5H3
InChIKeyNAXGSIUWBVPRSO-UHFFFAOYSA-N
MW457.59 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate (PubChem CID 143388143) has the molecular formula C21H35N3O6S and a molecular weight of 457.59 g/mol. Its IUPAC name is tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
PubChem CID143388143
Molecular FormulaC21H35N3O6S
Molecular Weight457.59 g/mol
Exact Mass457.22
IUPAC Nametert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
SMILESCOC1CC(S(C)=O)CCC1c1nc(COC2CCN(C(=O)OC(C)(C)C)CC2)no1
InChIInChI=1S/C21H35N3O6S/c1-21(2,3)29-20(25)24-10-8-14(9-11-24)28-13-18-22-19(30-23-18)16-7-6-15(31(5)26)12-17(16)27-4/h14-17H,6-13H2,1-5H3
InChIKeyNAXGSIUWBVPRSO-UHFFFAOYSA-N
XLogP3.02
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 4-[[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127589
2-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfinic acid
CID 71228446
tert-butyl 4-[[5-(3-amino-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 89127586
tert-butyl (2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]piperidine-1-carboxylate
CID 135271418
tert-butyl 4-[[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 58022777
tert-butyl 4-[[5-[4-(propylcarbamoyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate
CID 58022723
tert-butyl 4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 70848320
tert-butyl 4-[(5-chloropyrazin-2-yl)methoxy]piperidine-1-carboxylate
CID 89148934
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-(oxiran-2-ylmethoxy)piperidine-1-carboxylate
CID 46941891
tert-butyl 4-[[6-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 86280107
tert-butyl (3S,4S)-4-amino-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 129494156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate (CID 143388143) is tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate is COC1CC(S(C)=O)CCC1c1nc(COC2CCN(C(=O)OC(C)(C)C)CC2)no1.
What is the InChIKey of tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is NAXGSIUWBVPRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6S/c1-21(2,3)29-20(25)24-10-8-14(9-11-24)28-13-18-22-19(30-23-18)16-7-6-15(31(5)26)12-17(16)27-4/h14-17H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 457.59 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(2-methoxy-4-methylsulfinylcyclohexyl)-1,2,4-oxadiazol-3-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 143388143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).