N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide

C29H37N3O2 — CID 26743276

IUPACN-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1
InChIInChI=1S/C29H37N3O2/c1-29(2,3)25-12-10-22(11-13-25)27-18-26(31-34-27)16-24-19-30-15-14-23(24)17-28(33)32(4)20-21-8-6-5-7-9-21/h5-13,18,23-24,30H,14-17,19-20H2,1-4H3/t23-,24-/m0/s1
InChIKeyZWCORVDXDRJVLC-ZEQRLZLVSA-N
MW459.63 g/mol
LogP5.46
Rot. Bonds7

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

N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 26743276) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide
PubChem CID26743276
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC NameN-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1
InChIInChI=1S/C29H37N3O2/c1-29(2,3)25-12-10-22(11-13-25)27-18-26(31-34-27)16-24-19-30-15-14-23(24)17-28(33)32(4)20-21-8-6-5-7-9-21/h5-13,18,23-24,30H,14-17,19-20H2,1-4H3/t23-,24-/m0/s1
InChIKeyZWCORVDXDRJVLC-ZEQRLZLVSA-N
XLogP5.46
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide (CID 26743276) is N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1.
What is the InChIKey of N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is ZWCORVDXDRJVLC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-29(2,3)25-12-10-22(11-13-25)27-18-26(31-34-27)16-24-19-30-15-14-23(24)17-28(33)32(4)20-21-8-6-5-7-9-21/h5-13,18,23-24,30H,14-17,19-20H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide?
N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 459.63 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3R,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 26743276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).