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

C19H25NO7S — CID 158354315

IUPAC5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
SMILESCOc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCC(OC)OC)c(C)o2)cc1
InChIInChI=1S/C19H25NO7S/c1-13-17(20-19(27-13)14-5-8-16(24-2)9-6-14)12-28(22,23)11-15(21)7-10-18(25-3)26-4/h5-6,8-9,18H,7,10-12H2,1-4H3
InChIKeyGSRQAYXDPJELIE-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.54
Rot. Bonds11

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

5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (PubChem CID 158354315) has the molecular formula C19H25NO7S and a molecular weight of 411.48 g/mol. Its IUPAC name is 5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.

Molecular Properties

Compound Name5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
PubChem CID158354315
Molecular FormulaC19H25NO7S
Molecular Weight411.48 g/mol
Exact Mass411.14
IUPAC Name5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
SMILESCOc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCC(OC)OC)c(C)o2)cc1
InChIInChI=1S/C19H25NO7S/c1-13-17(20-19(27-13)14-5-8-16(24-2)9-6-14)12-28(22,23)11-15(21)7-10-18(25-3)26-4/h5-6,8-9,18H,7,10-12H2,1-4H3
InChIKeyGSRQAYXDPJELIE-UHFFFAOYSA-N
XLogP2.54
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one
CID 158200964
N-cycloheptyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860697
ethyl 4-[3-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-2-oxopropyl]piperidine-1-carboxylate
CID 158782326
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(oxolan-2-ylmethyl)acetamide
CID 20860705
6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one
CID 159314908
5-(4-fluorophenyl)-1-[[2-[4-(methoxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158067966
5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
1-cyclopentyl-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 149211334
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 3244986
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 20860703
5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158904059
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
CID 160775489

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The IUPAC name of 5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (CID 158354315) is 5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.
What is the SMILES notation for 5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The canonical SMILES for 5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is COc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCC(OC)OC)c(C)o2)cc1.
What is the InChIKey of 5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The InChIKey is GSRQAYXDPJELIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7S/c1-13-17(20-19(27-13)14-5-8-16(24-2)9-6-14)12-28(22,23)11-15(21)7-10-18(25-3)26-4/h5-6,8-9,18H,7,10-12H2,1-4H3.
What are the key properties of 5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one has a molecular weight of 411.48 g/mol, XLogP of 2.54, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is sourced from PubChem (CID 158354315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).