1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone

C20H26N2O3 — CID 142610736

IUPAC1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone
SMILESCNCc1c(C)noc1-c1ccc(O[C@H]2CCCC(C(C)=O)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-13-19(12-21-3)20(25-22-13)15-7-9-17(10-8-15)24-18-6-4-5-16(11-18)14(2)23/h7-10,16,18,21H,4-6,11-12H2,1-3H3/t16?,18-/m0/s1
InChIKeySPNOOFFPKPWHEM-DAFXYXGESA-N
MW342.44 g/mol
LogP3.90
Rot. Bonds6

About 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone

1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone (PubChem CID 142610736) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone
PubChem CID142610736
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone
SMILESCNCc1c(C)noc1-c1ccc(O[C@H]2CCCC(C(C)=O)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-13-19(12-21-3)20(25-22-13)15-7-9-17(10-8-15)24-18-6-4-5-16(11-18)14(2)23/h7-10,16,18,21H,4-6,11-12H2,1-3H3/t16?,18-/m0/s1
InChIKeySPNOOFFPKPWHEM-DAFXYXGESA-N
XLogP3.90
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180609
trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 157370223
5-(4-cyclohexyloxyphenyl)-4-(methoxymethyl)-3-methyl-1,2-oxazole
CID 167131340
trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180601
trans-(1R,3R)-3-[4-[3-methyl-4-[(4-phenylpyrimidin-2-yl)oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 142610636
[5-(4-cyclohexyloxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 167131352
3-[4-[4-[[(1R)-1-cyclohexylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 175789661
methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate
CID 155431122
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165052
3-[4-[4-(hydroxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 155415047
2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid
CID 155180612
trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 142610643

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone?
The IUPAC name of 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone (CID 142610736) is 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone is CNCc1c(C)noc1-c1ccc(O[C@H]2CCCC(C(C)=O)C2)cc1.
What is the InChIKey of 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone?
The InChIKey is SPNOOFFPKPWHEM-DAFXYXGESA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13-19(12-21-3)20(25-22-13)15-7-9-17(10-8-15)24-18-6-4-5-16(11-18)14(2)23/h7-10,16,18,21H,4-6,11-12H2,1-3H3/t16?,18-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone?
1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone has a molecular weight of 342.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone is sourced from PubChem (CID 142610736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).