methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate

C23H28N4O3 — CID 26336255

IUPACmethyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCCC[C@@H]3CCn3cccn3)c(C)o2)cc1
InChIInChI=1S/C23H28N4O3/c1-17-21(25-22(30-17)18-7-9-19(10-8-18)23(28)29-2)16-26-13-4-3-6-20(26)11-15-27-14-5-12-24-27/h5,7-10,12,14,20H,3-4,6,11,13,15-16H2,1-2H3/t20-/m1/s1
InChIKeyWSQQSOQXVGPWHW-HXUWFJFHSA-N
MW408.50 g/mol
LogP4.08
Rot. Bonds7

About methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate

methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate (PubChem CID 26336255) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate
PubChem CID26336255
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Namemethyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCCC[C@@H]3CCn3cccn3)c(C)o2)cc1
InChIInChI=1S/C23H28N4O3/c1-17-21(25-22(30-17)18-7-9-19(10-8-18)23(28)29-2)16-26-13-4-3-6-20(26)11-15-27-14-5-12-24-27/h5,7-10,12,14,20H,3-4,6,11,13,15-16H2,1-2H3/t20-/m1/s1
InChIKeyWSQQSOQXVGPWHW-HXUWFJFHSA-N
XLogP4.08
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-(furan-3-yl)-5-methyl-4-[[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazole
CID 45194451
5-methyl-4-[[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 45192200
methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42244942
methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42286543
1-[2-[(2S)-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 25293471
4-[[(2S)-2-(methoxymethyl)piperidin-1-yl]methyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 42287451
ethyl 2-[(2R)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate
CID 42557347
2-(4-chlorophenyl)-4-[[(2R)-2-(methoxymethyl)piperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 25295435
ethyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
CID 28872252
methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 45171850
1-[2-[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 45214821
methyl 4-[4-(2,3-dihydroindol-1-ylmethyl)-5-methyl-1,3-oxazol-2-yl]benzoate
CID 20955301

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate (CID 26336255) is methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CN3CCCC[C@@H]3CCn3cccn3)c(C)o2)cc1.
What is the InChIKey of methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate?
The InChIKey is WSQQSOQXVGPWHW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-17-21(25-22(30-17)18-7-9-19(10-8-18)23(28)29-2)16-26-13-4-3-6-20(26)11-15-27-14-5-12-24-27/h5,7-10,12,14,20H,3-4,6,11,13,15-16H2,1-2H3/t20-/m1/s1.
What are the key properties of methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate?
methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate has a molecular weight of 408.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-4-[[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methyl]-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 26336255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).