2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone

C32H42N4O2 — CID 163134296

IUPAC2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone
SMILESCN(Cc1ccccc1)Cc1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1
InChIInChI=1S/C32H42N4O2/c1-35(23-27-10-6-3-7-11-27)24-31-21-30(34-38-31)19-29-22-33-15-12-28(29)20-32(37)36-16-13-26(14-17-36)18-25-8-4-2-5-9-25/h2-11,21,26,28-29,33H,12-20,22-24H2,1H3/t28-,29+/m0/s1
InChIKeyHISMJJTYEYEZFZ-URLMMPGGSA-N
MW514.71 g/mol
LogP4.95
Rot. Bonds10

About 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone

2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone (PubChem CID 163134296) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone
PubChem CID163134296
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone
SMILESCN(Cc1ccccc1)Cc1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1
InChIInChI=1S/C32H42N4O2/c1-35(23-27-10-6-3-7-11-27)24-31-21-30(34-38-31)19-29-22-33-15-12-28(29)20-32(37)36-16-13-26(14-17-36)18-25-8-4-2-5-9-25/h2-11,21,26,28-29,33H,12-20,22-24H2,1H3/t28-,29+/m0/s1
InChIKeyHISMJJTYEYEZFZ-URLMMPGGSA-N
XLogP4.95
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 74506189
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
N-benzyl-2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 162978112
2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-cyclopropylacetamide
CID 162796843
1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743108
1-(4-benzylpiperazin-1-yl)-2-[(3S,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
CID 162796702
2-[(3S,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 162795869
N-benzyl-2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-methylacetamide
CID 26742955
N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 26743088
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
3-[[4-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid
CID 74505751
N-benzyl-N-methyl-2-[(3R,4R)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 162916581

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone (CID 163134296) is 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone is CN(Cc1ccccc1)Cc1cc(C[C@@H]2CNCC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1.
What is the InChIKey of 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone?
The InChIKey is HISMJJTYEYEZFZ-URLMMPGGSA-N. The full InChI is InChI=1S/C32H42N4O2/c1-35(23-27-10-6-3-7-11-27)24-31-21-30(34-38-31)19-29-22-33-15-12-28(29)20-32(37)36-16-13-26(14-17-36)18-25-8-4-2-5-9-25/h2-11,21,26,28-29,33H,12-20,22-24H2,1H3/t28-,29+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone?
2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone has a molecular weight of 514.71 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone is sourced from PubChem (CID 163134296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).