1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone

C26H38N4O2 — CID 162796702

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
SMILESCCCCc1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCN(Cc3ccccc3)CC2)no1
InChIInChI=1S/C26H38N4O2/c1-2-3-9-25-18-24(28-32-25)16-23-19-27-11-10-22(23)17-26(31)30-14-12-29(13-15-30)20-21-7-5-4-6-8-21/h4-8,18,22-23,27H,2-3,9-17,19-20H2,1H3/t22-,23+/m0/s1
InChIKeyKCEUDJCZARJSLT-XZOQPEGZSA-N
MW438.62 g/mol
LogP3.52
Rot. Bonds9

About 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone (PubChem CID 162796702) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
PubChem CID162796702
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
SMILESCCCCc1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCN(Cc3ccccc3)CC2)no1
InChIInChI=1S/C26H38N4O2/c1-2-3-9-25-18-24(28-32-25)16-23-19-27-11-10-22(23)17-26(31)30-14-12-29(13-15-30)20-21-7-5-4-6-8-21/h4-8,18,22-23,27H,2-3,9-17,19-20H2,1H3/t22-,23+/m0/s1
InChIKeyKCEUDJCZARJSLT-XZOQPEGZSA-N
XLogP3.52
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 163096776
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 162874779
1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74506307
N-benzyl-2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-methylacetamide
CID 26742955
1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743352
2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 25314198
1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743108
2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 26743116
2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-cyclopropylacetamide
CID 26742965
N-tert-butyl-2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 26742960
2-[3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734812
2-[(3S,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 162795869

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone (CID 162796702) is 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone is CCCCc1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCN(Cc3ccccc3)CC2)no1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone?
The InChIKey is KCEUDJCZARJSLT-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-2-3-9-25-18-24(28-32-25)16-23-19-27-11-10-22(23)17-26(31)30-14-12-29(13-15-30)20-21-7-5-4-6-8-21/h4-8,18,22-23,27H,2-3,9-17,19-20H2,1H3/t22-,23+/m0/s1.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone has a molecular weight of 438.62 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 162796702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).