methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

C21H27N3O3 — CID 22077371

IUPACmethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)o2)CC1
InChIInChI=1S/C21H27N3O3/c1-26-21(25)18-8-6-17(7-9-18)20-24-23-19(27-20)16-4-2-14(3-5-16)15-10-12-22-13-11-15/h2-5,15,17-18,22H,6-13H2,1H3
InChIKeyOKZXZKSSFCAHAM-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.65
Rot. Bonds4

About methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate

methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 22077371) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
PubChem CID22077371
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)o2)CC1
InChIInChI=1S/C21H27N3O3/c1-26-21(25)18-8-6-17(7-9-18)20-24-23-19(27-20)16-4-2-14(3-5-16)15-10-12-22-13-11-15/h2-5,15,17-18,22H,6-13H2,1H3
InChIKeyOKZXZKSSFCAHAM-UHFFFAOYSA-N
XLogP3.65
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate (CID 22077371) is methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nnc(-c3ccc(C4CCNCC4)cc3)o2)CC1.
What is the InChIKey of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
The InChIKey is OKZXZKSSFCAHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-26-21(25)18-8-6-17(7-9-18)20-24-23-19(27-20)16-4-2-14(3-5-16)15-10-12-22-13-11-15/h2-5,15,17-18,22H,6-13H2,1H3.
What are the key properties of methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate?
methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-piperidin-4-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 22077371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).