ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate

C28H34N4O3 — CID 174358771

IUPACethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C2CCN(c3ccc(-c4noc(-c5ccccc5)n4)cc3)CC2)CC1
InChIInChI=1S/C28H34N4O3/c1-2-34-26(33)20-21-12-16-31(17-13-21)25-14-18-32(19-15-25)24-10-8-22(9-11-24)27-29-28(35-30-27)23-6-4-3-5-7-23/h3-11,21,25H,2,12-20H2,1H3
InChIKeyFCRWLFZNURFOIE-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.04
Rot. Bonds7

About ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate

ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate (PubChem CID 174358771) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate
PubChem CID174358771
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nameethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C2CCN(c3ccc(-c4noc(-c5ccccc5)n4)cc3)CC2)CC1
InChIInChI=1S/C28H34N4O3/c1-2-34-26(33)20-21-12-16-31(17-13-21)25-14-18-32(19-15-25)24-10-8-22(9-11-24)27-29-28(35-30-27)23-6-4-3-5-7-23/h3-11,21,25H,2,12-20H2,1H3
InChIKeyFCRWLFZNURFOIE-UHFFFAOYSA-N
XLogP5.04
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate (CID 174358771) is ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(C2CCN(c3ccc(-c4noc(-c5ccccc5)n4)cc3)CC2)CC1.
What is the InChIKey of ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate?
The InChIKey is FCRWLFZNURFOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-2-34-26(33)20-21-12-16-31(17-13-21)25-14-18-32(19-15-25)24-10-8-22(9-11-24)27-29-28(35-30-27)23-6-4-3-5-7-23/h3-11,21,25H,2,12-20H2,1H3.
What are the key properties of ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate?
ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate has a molecular weight of 474.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 174358771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).