ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate

C22H29N5O4 — CID 38114906

IUPACethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)CC1
InChIInChI=1S/C22H29N5O4/c1-2-30-22(29)27-14-12-26(13-15-27)21(28)18-8-10-25(11-9-18)16-19-23-20(24-31-19)17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
InChIKeyQPEOAVHDQFTQEB-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.25
Rot. Bonds5

About ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 38114906) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID38114906
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nameethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)CC1
InChIInChI=1S/C22H29N5O4/c1-2-30-22(29)27-14-12-26(13-15-27)21(28)18-8-10-25(11-9-18)16-19-23-20(24-31-19)17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3
InChIKeyQPEOAVHDQFTQEB-UHFFFAOYSA-N
XLogP2.25
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 40975774
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 38115046
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38142418
(4-ethylpiperazin-1-yl)-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38148901
[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38115370
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 38148884
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 38147632
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38141711
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577
[1-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541317
azepan-1-yl-[1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 134011136

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate (CID 38114906) is ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is QPEOAVHDQFTQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-2-30-22(29)27-14-12-26(13-15-27)21(28)18-8-10-25(11-9-18)16-19-23-20(24-31-19)17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3.
What are the key properties of ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 38114906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).