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

C26H31N3O2S — CID 26743088

IUPACN-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1
InChIInChI=1S/C26H31N3O2S/c1-29(18-20-8-4-2-5-9-20)26(30)15-21-12-13-27-17-22(21)14-23-16-24(31-28-23)19-32-25-10-6-3-7-11-25/h2-11,16,21-22,27H,12-15,17-19H2,1H3/t21-,22-/m0/s1
InChIKeyXEGUVHYUQNSRLL-VXKWHMMOSA-N
MW449.62 g/mol
LogP4.78
Rot. Bonds9

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

N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 26743088) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID26743088
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCN(Cc1ccccc1)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1
InChIInChI=1S/C26H31N3O2S/c1-29(18-20-8-4-2-5-9-20)26(30)15-21-12-13-27-17-22(21)14-23-16-24(31-28-23)19-32-25-10-6-3-7-11-25/h2-11,16,21-22,27H,12-15,17-19H2,1H3/t21-,22-/m0/s1
InChIKeyXEGUVHYUQNSRLL-VXKWHMMOSA-N
XLogP4.78
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(3R,4S)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-methylacetamide
CID 26742955
N-benzyl-N-methyl-2-[(3R,4R)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 162916581
1-(4-benzylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 163096776
1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743108
2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 26743116
N-(furan-2-ylmethyl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 26743102
N-(3-hydroxyphenyl)-2-[3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 74506178
2-[3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 74506182
N-methyl-2-[(3R,4S)-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-prop-2-ynylacetamide
CID 25314002
N-benzyl-2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 162978112
2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-cyclopropylacetamide
CID 162796843
2-[3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 74506189

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide (CID 26743088) is N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is CN(Cc1ccccc1)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1.
What is the InChIKey of N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is XEGUVHYUQNSRLL-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-29(18-20-8-4-2-5-9-20)26(30)15-21-12-13-27-17-22(21)14-23-16-24(31-28-23)19-32-25-10-6-3-7-11-25/h2-11,16,21-22,27H,12-15,17-19H2,1H3/t21-,22-/m0/s1.
What are the key properties of N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide?
N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 26743088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).