[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone

C29H34N2O4 — CID 92771335

IUPAC[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1noc(-c2ccc3c(c2)OCO3)c1C(=O)N1CCC[C@H](CCc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C29H34N2O4/c1-19-26(27(35-30-19)22-11-14-24-25(16-22)34-18-33-24)28(32)31-15-5-6-21(17-31)8-7-20-9-12-23(13-10-20)29(2,3)4/h9-14,16,21H,5-8,15,17-18H2,1-4H3/t21-/m1/s1
InChIKeyLLIBPLKMGYYNID-OAQYLSRUSA-N
MW474.60 g/mol
LogP6.16
Rot. Bonds5

About [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone

[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 92771335) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone
PubChem CID92771335
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1noc(-c2ccc3c(c2)OCO3)c1C(=O)N1CCC[C@H](CCc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C29H34N2O4/c1-19-26(27(35-30-19)22-11-14-24-25(16-22)34-18-33-24)28(32)31-15-5-6-21(17-31)8-7-20-9-12-23(13-10-20)29(2,3)4/h9-14,16,21H,5-8,15,17-18H2,1-4H3/t21-/m1/s1
InChIKeyLLIBPLKMGYYNID-OAQYLSRUSA-N
XLogP6.16
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone (CID 92771335) is [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone is Cc1noc(-c2ccc3c(c2)OCO3)c1C(=O)N1CCC[C@H](CCc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is LLIBPLKMGYYNID-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-19-26(27(35-30-19)22-11-14-24-25(16-22)34-18-33-24)28(32)31-15-5-6-21(17-31)8-7-20-9-12-23(13-10-20)29(2,3)4/h9-14,16,21H,5-8,15,17-18H2,1-4H3/t21-/m1/s1.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone?
[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 474.60 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]-[(3S)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 92771335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).