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

C33H43N3O2 — CID 26743308

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCC(Cc4ccccc4)CC3)no2)cc1
InChIInChI=1S/C33H43N3O2/c1-33(2,3)29-11-9-26(10-12-29)31-22-30(35-38-31)20-28-23-34-16-13-27(28)21-32(37)36-17-14-25(15-18-36)19-24-7-5-4-6-8-24/h4-12,22,25,27-28,34H,13-21,23H2,1-3H3/t27-,28-/m0/s1
InChIKeyVZXJARPOVQUNGE-NSOVKSMOSA-N
MW513.73 g/mol
LogP6.28
Rot. Bonds7

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

1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (PubChem CID 26743308) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
PubChem CID26743308
Molecular FormulaC33H43N3O2
Molecular Weight513.73 g/mol
Exact Mass513.34
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCC(Cc4ccccc4)CC3)no2)cc1
InChIInChI=1S/C33H43N3O2/c1-33(2,3)29-11-9-26(10-12-29)31-22-30(35-38-31)20-28-23-34-16-13-27(28)21-32(37)36-17-14-25(15-18-36)19-24-7-5-4-6-8-24/h4-12,22,25,27-28,34H,13-21,23H2,1-3H3/t27-,28-/m0/s1
InChIKeyVZXJARPOVQUNGE-NSOVKSMOSA-N
XLogP6.28
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone (CID 26743308) is 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is CC(C)(C)c1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCC(Cc4ccccc4)CC3)no2)cc1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
The InChIKey is VZXJARPOVQUNGE-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H43N3O2/c1-33(2,3)29-11-9-26(10-12-29)31-22-30(35-38-31)20-28-23-34-16-13-27(28)21-32(37)36-17-14-25(15-18-36)19-24-7-5-4-6-8-24/h4-12,22,25,27-28,34H,13-21,23H2,1-3H3/t27-,28-/m0/s1.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone has a molecular weight of 513.73 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 26743308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).