2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide

C23H26N2O4S2 — CID 20860684

IUPAC2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1
InChIInChI=1S/C23H26N2O4S2/c1-16-4-8-19(9-5-16)23-25-21(17(2)29-23)14-31(27,28)15-22(26)24-13-12-18-6-10-20(30-3)11-7-18/h4-11H,12-15H2,1-3H3,(H,24,26)
InChIKeyXSQNYQLSQBUUIV-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.95
Rot. Bonds9

About 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide

2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 20860684) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID20860684
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1
InChIInChI=1S/C23H26N2O4S2/c1-16-4-8-19(9-5-16)23-25-21(17(2)29-23)14-31(27,28)15-22(26)24-13-12-18-6-10-20(30-3)11-7-18/h4-11H,12-15H2,1-3H3,(H,24,26)
InChIKeyXSQNYQLSQBUUIV-UHFFFAOYSA-N
XLogP3.95
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 121359791
2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 20860849
N-(3-methylbutyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860648
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propylsulfanylpropyl)acetamide
CID 20860680
2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 20860212
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 20860662
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 3244986
5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 110632792
N-[(4-chlorophenyl)methyl]-2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20876760
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20860061
1-cyclopentyl-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 149211334

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide (CID 20860684) is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide is CSc1ccc(CCNC(=O)CS(=O)(=O)Cc2nc(-c3ccc(C)cc3)oc2C)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is XSQNYQLSQBUUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-16-4-8-19(9-5-16)23-25-21(17(2)29-23)14-31(27,28)15-22(26)24-13-12-18-6-10-20(30-3)11-7-18/h4-11H,12-15H2,1-3H3,(H,24,26).
What are the key properties of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 458.61 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 20860684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).