(4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone

C27H31ClN4O2 — CID 38153660

IUPAC(4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H31ClN4O2/c28-24-9-5-4-8-23(24)26-29-25(34-30-26)19-31-14-12-22(13-15-31)27(33)32-16-10-21(11-17-32)18-20-6-2-1-3-7-20/h1-9,21-22H,10-19H2
InChIKeyRELVCGSLXJSAKO-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.08
Rot. Bonds6

About (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone

(4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone (PubChem CID 38153660) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
PubChem CID38153660
Molecular FormulaC27H31ClN4O2
Molecular Weight479.02 g/mol
Exact Mass478.21
IUPAC Name(4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H31ClN4O2/c28-24-9-5-4-8-23(24)26-29-25(34-30-26)19-31-14-12-22(13-15-31)27(33)32-16-10-21(11-17-32)18-20-6-2-1-3-7-20/h1-9,21-22H,10-19H2
InChIKeyRELVCGSLXJSAKO-UHFFFAOYSA-N
XLogP5.08
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42541544
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 38153483
(4-benzylpiperidin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151794
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43927928
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43933638
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62371397
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 43928402
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38154883
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 43928339
N-(2-benzylbutyl)-1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43927953
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine
CID 62061668

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone (CID 38153660) is (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is RELVCGSLXJSAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O2/c28-24-9-5-4-8-23(24)26-29-25(34-30-26)19-31-14-12-22(13-15-31)27(33)32-16-10-21(11-17-32)18-20-6-2-1-3-7-20/h1-9,21-22H,10-19H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 479.02 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 38153660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).