tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate

C24H39N5O3 — CID 21305089

IUPACtert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCCn1nccc1NCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H39N5O3/c1-5-29-21(14-15-26-29)25-17-20-27-23(32-28-20)19(16-22(30)31-24(2,3)4)13-9-12-18-10-7-6-8-11-18/h14-15,18-19,25H,5-13,16-17H2,1-4H3
InChIKeyAHCYRUDFTMOBNA-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.46
Rot. Bonds11

About tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 21305089) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID21305089
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Nametert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCCn1nccc1NCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H39N5O3/c1-5-29-21(14-15-26-29)25-17-20-27-23(32-28-20)19(16-22(30)31-24(2,3)4)13-9-12-18-10-7-6-8-11-18/h14-15,18-19,25H,5-13,16-17H2,1-4H3
InChIKeyAHCYRUDFTMOBNA-UHFFFAOYSA-N
XLogP5.46
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate (CID 21305089) is tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate is CCn1nccc1NCc1noc(C(CCCC2CCCCC2)CC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is AHCYRUDFTMOBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-5-29-21(14-15-26-29)25-17-20-27-23(32-28-20)19(16-22(30)31-24(2,3)4)13-9-12-18-10-7-6-8-11-18/h14-15,18-19,25H,5-13,16-17H2,1-4H3.
What are the key properties of tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 445.61 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 21305089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).