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

C25H32N4O2S — CID 25313660

IUPAC2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2cccs2)no1
InChIInChI=1S/C25H32N4O2S/c1-29(17-19-6-3-2-4-7-19)18-23-14-22(28-31-23)12-21-15-26-10-9-20(21)13-25(30)27-16-24-8-5-11-32-24/h2-8,11,14,20-21,26H,9-10,12-13,15-18H2,1H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyZHQLWOMSCYQVDX-SFTDATJTSA-N
MW452.62 g/mol
LogP3.84
Rot. Bonds10

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

2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 25313660) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID25313660
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2cccs2)no1
InChIInChI=1S/C25H32N4O2S/c1-29(17-19-6-3-2-4-7-19)18-23-14-22(28-31-23)12-21-15-26-10-9-20(21)13-25(30)27-16-24-8-5-11-32-24/h2-8,11,14,20-21,26H,9-10,12-13,15-18H2,1H3,(H,27,30)/t20-,21-/m0/s1
InChIKeyZHQLWOMSCYQVDX-SFTDATJTSA-N
XLogP3.84
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 25313660) is 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is CN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)NCc2cccs2)no1.
What is the InChIKey of 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ZHQLWOMSCYQVDX-SFTDATJTSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-29(17-19-6-3-2-4-7-19)18-23-14-22(28-31-23)12-21-15-26-10-9-20(21)13-25(30)27-16-24-8-5-11-32-24/h2-8,11,14,20-21,26H,9-10,12-13,15-18H2,1H3,(H,27,30)/t20-,21-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 452.62 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 25313660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).