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

C26H31N3O4 — CID 26743171

IUPACN-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(COc3ccccc3)on2)cc1
InChIInChI=1S/C26H31N3O4/c1-31-23-9-7-19(8-10-23)16-28-26(30)14-20-11-12-27-17-21(20)13-22-15-25(33-29-22)18-32-24-5-3-2-4-6-24/h2-10,15,20-21,27H,11-14,16-18H2,1H3,(H,28,30)/t20-,21-/m0/s1
InChIKeyRZLIPQLDLJAFLH-SFTDATJTSA-N
MW449.55 g/mol
LogP3.74
Rot. Bonds10

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

N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 26743171) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID26743171
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(COc3ccccc3)on2)cc1
InChIInChI=1S/C26H31N3O4/c1-31-23-9-7-19(8-10-23)16-28-26(30)14-20-11-12-27-17-21(20)13-22-15-25(33-29-22)18-32-24-5-3-2-4-6-24/h2-10,15,20-21,27H,11-14,16-18H2,1H3,(H,28,30)/t20-,21-/m0/s1
InChIKeyRZLIPQLDLJAFLH-SFTDATJTSA-N
XLogP3.74
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (CID 26743171) is N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(COc3ccccc3)on2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is RZLIPQLDLJAFLH-SFTDATJTSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-31-23-9-7-19(8-10-23)16-28-26(30)14-20-11-12-27-17-21(20)13-22-15-25(33-29-22)18-32-24-5-3-2-4-6-24/h2-10,15,20-21,27H,11-14,16-18H2,1H3,(H,28,30)/t20-,21-/m0/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(3R,4S)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 26743171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).