6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

C25H43N3O3 — CID 21094494

IUPAC6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCC(C)(C)C1(CCCC(CC(=O)O)c2nc(CNC3CCCCC3)no2)CCCCC1
InChIInChI=1S/C25H43N3O3/c1-24(2,3)25(14-8-5-9-15-25)16-10-11-19(17-22(29)30)23-27-21(28-31-23)18-26-20-12-6-4-7-13-20/h19-20,26H,4-18H2,1-3H3,(H,29,30)
InChIKeyHBHILEBVYQEXAM-UHFFFAOYSA-N
MW433.64 g/mol
LogP6.22
Rot. Bonds10

About 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid

6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (PubChem CID 21094494) has the molecular formula C25H43N3O3 and a molecular weight of 433.64 g/mol. Its IUPAC name is 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
PubChem CID21094494
Molecular FormulaC25H43N3O3
Molecular Weight433.64 g/mol
Exact Mass433.33
IUPAC Name6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
SMILESCC(C)(C)C1(CCCC(CC(=O)O)c2nc(CNC3CCCCC3)no2)CCCCC1
InChIInChI=1S/C25H43N3O3/c1-24(2,3)25(14-8-5-9-15-25)16-10-11-19(17-22(29)30)23-27-21(28-31-23)18-26-20-12-6-4-7-13-20/h19-20,26H,4-18H2,1-3H3,(H,29,30)
InChIKeyHBHILEBVYQEXAM-UHFFFAOYSA-N
XLogP6.22
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The IUPAC name of 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid (CID 21094494) is 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid.
What is the SMILES notation for 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The canonical SMILES for 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is CC(C)(C)C1(CCCC(CC(=O)O)c2nc(CNC3CCCCC3)no2)CCCCC1.
What is the InChIKey of 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
The InChIKey is HBHILEBVYQEXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O3/c1-24(2,3)25(14-8-5-9-15-25)16-10-11-19(17-22(29)30)23-27-21(28-31-23)18-26-20-12-6-4-7-13-20/h19-20,26H,4-18H2,1-3H3,(H,29,30).
What are the key properties of 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid?
6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid has a molecular weight of 433.64 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-tert-butylcyclohexyl)-3-[3-[(cyclohexylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid is sourced from PubChem (CID 21094494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).