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

C27H39N3O2 — CID 25313477

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)c1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1
InChIInChI=1S/C27H39N3O2/c1-27(2,3)25-18-24(29-32-25)16-23-19-28-12-9-22(23)17-26(31)30-13-10-21(11-14-30)15-20-7-5-4-6-8-20/h4-8,18,21-23,28H,9-17,19H2,1-3H3/t22-,23-/m0/s1
InChIKeyPENGJVVTWGLJMS-GOTSBHOMSA-N
MW437.63 g/mol
LogP4.61
Rot. Bonds6

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

1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone (PubChem CID 25313477) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
PubChem CID25313477
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)c1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1
InChIInChI=1S/C27H39N3O2/c1-27(2,3)25-18-24(29-32-25)16-23-19-28-12-9-22(23)17-26(31)30-13-10-21(11-14-30)15-20-7-5-4-6-8-20/h4-8,18,21-23,28H,9-17,19H2,1-3H3/t22-,23-/m0/s1
InChIKeyPENGJVVTWGLJMS-GOTSBHOMSA-N
XLogP4.61
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.61
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-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone (CID 25313477) is 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-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-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone is CC(C)(C)c1cc(C[C@H]2CNCC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)no1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone?
The InChIKey is PENGJVVTWGLJMS-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-27(2,3)25-18-24(29-32-25)16-23-19-28-12-9-22(23)17-26(31)30-13-10-21(11-14-30)15-20-7-5-4-6-8-20/h4-8,18,21-23,28H,9-17,19H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone has a molecular weight of 437.63 g/mol, XLogP of 4.61, 6 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-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 25313477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).