N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide

C25H29N3O3 — CID 26743149

IUPACN-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1)NCc1ccccc1
InChIInChI=1S/C25H29N3O3/c29-25(27-16-19-7-3-1-4-8-19)14-20-11-12-26-17-21(20)13-22-15-24(31-28-22)18-30-23-9-5-2-6-10-23/h1-10,15,20-21,26H,11-14,16-18H2,(H,27,29)/t20-,21-/m0/s1
InChIKeySGHYWIDALSUHFY-SFTDATJTSA-N
MW419.53 g/mol
LogP3.73
Rot. Bonds9

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

N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 26743149) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID26743149
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESO=C(C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1)NCc1ccccc1
InChIInChI=1S/C25H29N3O3/c29-25(27-16-19-7-3-1-4-8-19)14-20-11-12-26-17-21(20)13-22-15-24(31-28-22)18-30-23-9-5-2-6-10-23/h1-10,15,20-21,26H,11-14,16-18H2,(H,27,29)/t20-,21-/m0/s1
InChIKeySGHYWIDALSUHFY-SFTDATJTSA-N
XLogP3.73
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (CID 26743149) is N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is SGHYWIDALSUHFY-SFTDATJTSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-25(27-16-19-7-3-1-4-8-19)14-20-11-12-26-17-21(20)13-22-15-24(31-28-22)18-30-23-9-5-2-6-10-23/h1-10,15,20-21,26H,11-14,16-18H2,(H,27,29)/t20-,21-/m0/s1.
What are the key properties of N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 26743149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).