(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone

C27H38N4O3 — CID 42855971

IUPAC(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESC=CCCC(O)CN1CCN(Cc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)co2)CC1
InChIInChI=1S/C27H38N4O3/c1-2-3-9-24(32)19-29-14-16-30(17-15-29)20-26-28-25(21-34-26)27(33)31-12-10-23(11-13-31)18-22-7-5-4-6-8-22/h2,4-8,21,23-24,32H,1,3,9-20H2
InChIKeyVMINTKNWJKTXKD-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.21
Rot. Bonds10

About (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone

(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 42855971) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
PubChem CID42855971
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESC=CCCC(O)CN1CCN(Cc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)co2)CC1
InChIInChI=1S/C27H38N4O3/c1-2-3-9-24(32)19-29-14-16-30(17-15-29)20-26-28-25(21-34-26)27(33)31-12-10-23(11-13-31)18-22-7-5-4-6-8-22/h2,4-8,21,23-24,32H,1,3,9-20H2
InChIKeyVMINTKNWJKTXKD-UHFFFAOYSA-N
XLogP3.21
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[(4-benzylpiperidin-1-yl)methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46043550
[2-[[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42855959
[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986721
(4-benzylpiperazin-1-yl)-[2-[[4-[(2S)-2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986576
N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986502
[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 46051481
N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051293
2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 92986554
[2-[[4-[(2R)-2-hydroxyhexyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92986674
2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 92986813
[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 46055800
N,N-diethyl-1-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 42856016

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone (CID 42855971) is (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone is C=CCCC(O)CN1CCN(Cc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)co2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is VMINTKNWJKTXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-2-3-9-24(32)19-29-14-16-30(17-15-29)20-26-28-25(21-34-26)27(33)31-12-10-23(11-13-31)18-22-7-5-4-6-8-22/h2,4-8,21,23-24,32H,1,3,9-20H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 466.63 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 42855971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).