tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate

C24H35N3O3 — CID 23378099

IUPACtert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(Cc2ccncc2)no1
InChIInChI=1S/C24H35N3O3/c1-24(2,3)29-22(28)17-20(11-7-10-18-8-5-4-6-9-18)23-26-21(27-30-23)16-19-12-14-25-15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3
InChIKeyRDIHNRYGADTHOK-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.62
Rot. Bonds9

About tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 23378099) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID23378099
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Nametert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(Cc2ccncc2)no1
InChIInChI=1S/C24H35N3O3/c1-24(2,3)29-22(28)17-20(11-7-10-18-8-5-4-6-9-18)23-26-21(27-30-23)16-19-12-14-25-15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3
InChIKeyRDIHNRYGADTHOK-UHFFFAOYSA-N
XLogP5.62
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate (CID 23378099) is tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate is CC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(Cc2ccncc2)no1.
What is the InChIKey of tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is RDIHNRYGADTHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-24(2,3)29-22(28)17-20(11-7-10-18-8-5-4-6-9-18)23-26-21(27-30-23)16-19-12-14-25-15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3.
What are the key properties of tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 413.56 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 23378099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).