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

C32H42N4O2 — CID 74506307

IUPAC1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)c1ccc(-c2cc(CC3CNCCC3CC(=O)N3CCN(Cc4ccccc4)CC3)no2)cc1
InChIInChI=1S/C32H42N4O2/c1-32(2,3)28-11-9-25(10-12-28)30-21-29(34-38-30)19-27-22-33-14-13-26(27)20-31(37)36-17-15-35(16-18-36)23-24-7-5-4-6-8-24/h4-12,21,26-27,33H,13-20,22-23H2,1-3H3
InChIKeyFNOFJYWKMXUJAD-UHFFFAOYSA-N
MW514.71 g/mol
LogP5.14
Rot. Bonds7

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

1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (PubChem CID 74506307) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
PubChem CID74506307
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)c1ccc(-c2cc(CC3CNCCC3CC(=O)N3CCN(Cc4ccccc4)CC3)no2)cc1
InChIInChI=1S/C32H42N4O2/c1-32(2,3)28-11-9-25(10-12-28)30-21-29(34-38-30)19-27-22-33-14-13-26(27)20-31(37)36-17-15-35(16-18-36)23-24-7-5-4-6-8-24/h4-12,21,26-27,33H,13-20,22-23H2,1-3H3
InChIKeyFNOFJYWKMXUJAD-UHFFFAOYSA-N
XLogP5.14
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
CID 162796702
2-[3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734812
1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 163096776
2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734822
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-(4-fluorophenyl)piperazin-1-yl]-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74734782
1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743108
N-benzyl-N-methyl-2-[(3R,4R)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 162916581
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
2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 162917916
2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 74419204

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (CID 74506307) is 1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is CC(C)(C)c1ccc(-c2cc(CC3CNCCC3CC(=O)N3CCN(Cc4ccccc4)CC3)no2)cc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The InChIKey is FNOFJYWKMXUJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-32(2,3)28-11-9-25(10-12-28)30-21-29(34-38-30)19-27-22-33-14-13-26(27)20-31(37)36-17-15-35(16-18-36)23-24-7-5-4-6-8-24/h4-12,21,26-27,33H,13-20,22-23H2,1-3H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone has a molecular weight of 514.71 g/mol, XLogP of 5.14, 7 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-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 74506307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).