1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one

C24H27NO4S — CID 160704211

IUPAC1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
SMILESCc1ccccc1-c1nc(CS(=O)(=O)CC(=O)CCCCc2ccccc2)c(C)o1
InChIInChI=1S/C24H27NO4S/c1-18-10-6-9-15-22(18)24-25-23(19(2)29-24)17-30(27,28)16-21(26)14-8-7-13-20-11-4-3-5-12-20/h3-6,9-12,15H,7-8,13-14,16-17H2,1-2H3
InChIKeyRQZWXAJWWOHFON-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.86
Rot. Bonds10

About 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one

1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one (PubChem CID 160704211) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one.

Molecular Properties

Compound Name1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
PubChem CID160704211
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
SMILESCc1ccccc1-c1nc(CS(=O)(=O)CC(=O)CCCCc2ccccc2)c(C)o1
InChIInChI=1S/C24H27NO4S/c1-18-10-6-9-15-22(18)24-25-23(19(2)29-24)17-30(27,28)16-21(26)14-8-7-13-20-11-4-3-5-12-20/h3-6,9-12,15H,7-8,13-14,16-17H2,1-2H3
InChIKeyRQZWXAJWWOHFON-UHFFFAOYSA-N
XLogP4.86
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
CID 160775489
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-6-methoxyhexan-2-one
CID 160669045
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one
CID 158304294
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(1-phenylbutan-2-yl)acetamide
CID 20860820
5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-pyrrolidin-1-ylpentan-2-one
CID 146950268
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one
CID 152840571
5-(4-fluorophenyl)-1-[[2-[4-(methoxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158067966
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one
CID 161351135
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 5308681
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[(4-propoxyphenyl)methyl]acetamide
CID 20886447
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 5307662

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one?
The IUPAC name of 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one (CID 160704211) is 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one.
What is the SMILES notation for 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one?
The canonical SMILES for 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one is Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)CCCCc2ccccc2)c(C)o1.
What is the InChIKey of 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one?
The InChIKey is RQZWXAJWWOHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-18-10-6-9-15-22(18)24-25-23(19(2)29-24)17-30(27,28)16-21(26)14-8-7-13-20-11-4-3-5-12-20/h3-6,9-12,15H,7-8,13-14,16-17H2,1-2H3.
What are the key properties of 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one?
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one has a molecular weight of 425.55 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one is sourced from PubChem (CID 160704211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).