[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C29H36FN5O2 — CID 38144086

IUPAC[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)n2)cc1
InChIInChI=1S/C29H36FN5O2/c1-29(2,3)23-6-4-21(5-7-23)27-31-26(37-32-27)20-33-14-12-22(13-15-33)28(36)35-18-16-34(17-19-35)25-10-8-24(30)9-11-25/h4-11,22H,12-20H2,1-3H3
InChIKeyPECSIYYOHZRATI-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.73
Rot. Bonds5

About [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 38144086) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID38144086
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC Name[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)n2)cc1
InChIInChI=1S/C29H36FN5O2/c1-29(2,3)23-6-4-21(5-7-23)27-31-26(37-32-27)20-33-14-12-22(13-15-33)28(36)35-18-16-34(17-19-35)25-10-8-24(30)9-11-25/h4-11,22H,12-20H2,1-3H3
InChIKeyPECSIYYOHZRATI-UHFFFAOYSA-N
XLogP4.73
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43930403
methyl 1-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 38152533
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 38150337
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38143818
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38152310
(4-benzylpiperidin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151794
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 38115046
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 43927379
cyclohexyl-[4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]methanone
CID 53033549
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 38148884

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 38144086) is [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CC(C)(C)c1ccc(-c2noc(CN3CCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)CC3)n2)cc1.
What is the InChIKey of [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is PECSIYYOHZRATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-29(2,3)23-6-4-21(5-7-23)27-31-26(37-32-27)20-33-14-12-22(13-15-33)28(36)35-18-16-34(17-19-35)25-10-8-24(30)9-11-25/h4-11,22H,12-20H2,1-3H3.
What are the key properties of [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 505.64 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 38144086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).