1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one

C22H29NO5S — CID 158200964

IUPAC1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one
SMILESCOc1ccc(-c2nc(CS(=O)(=O)CC(=O)CC3CCC(C)CC3)c(C)o2)cc1
InChIInChI=1S/C22H29NO5S/c1-15-4-6-17(7-5-15)12-19(24)13-29(25,26)14-21-16(2)28-22(23-21)18-8-10-20(27-3)11-9-18/h8-11,15,17H,4-7,12-14H2,1-3H3
InChIKeyGAXTYZZNHPDGNC-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.36
Rot. Bonds8

About 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one

1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one (PubChem CID 158200964) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one
PubChem CID158200964
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one
SMILESCOc1ccc(-c2nc(CS(=O)(=O)CC(=O)CC3CCC(C)CC3)c(C)o2)cc1
InChIInChI=1S/C22H29NO5S/c1-15-4-6-17(7-5-15)12-19(24)13-29(25,26)14-21-16(2)28-22(23-21)18-8-10-20(27-3)11-9-18/h8-11,15,17H,4-7,12-14H2,1-3H3
InChIKeyGAXTYZZNHPDGNC-UHFFFAOYSA-N
XLogP4.36
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one with MolForge

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Related Compounds

ethyl 4-[3-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-2-oxopropyl]piperidine-1-carboxylate
CID 158782326
1-cyclopentyl-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 149211334
5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158354315
N-cycloheptyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860697
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(oxolan-2-ylmethyl)acetamide
CID 20860705
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 20860703
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 3244986
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 92662738
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-1-pyrrolidin-1-ylethanone
CID 6619442
1-(2-ethyl-6-methylphenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 159626458
4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147792572
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one?
The IUPAC name of 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one (CID 158200964) is 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one is COc1ccc(-c2nc(CS(=O)(=O)CC(=O)CC3CCC(C)CC3)c(C)o2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one?
The InChIKey is GAXTYZZNHPDGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-15-4-6-17(7-5-15)12-19(24)13-29(25,26)14-21-16(2)28-22(23-21)18-8-10-20(27-3)11-9-18/h8-11,15,17H,4-7,12-14H2,1-3H3.
What are the key properties of 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one?
1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one has a molecular weight of 419.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one is sourced from PubChem (CID 158200964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).