N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide

C21H22N2O3S — CID 5309840

IUPACN-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1ccccc1-c1nc(CS(=O)CC(=O)NCc2ccccc2)c(C)o1
InChIInChI=1S/C21H22N2O3S/c1-15-8-6-7-11-18(15)21-23-19(16(2)26-21)13-27(25)14-20(24)22-12-17-9-4-3-5-10-17/h3-11H,12-14H2,1-2H3,(H,22,24)
InChIKeyBCLKRTYNEDFGBE-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.52
Rot. Bonds7

About N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide

N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 5309840) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID5309840
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1ccccc1-c1nc(CS(=O)CC(=O)NCc2ccccc2)c(C)o1
InChIInChI=1S/C21H22N2O3S/c1-15-8-6-7-11-18(15)21-23-19(16(2)26-21)13-27(25)14-20(24)22-12-17-9-4-3-5-10-17/h3-11H,12-14H2,1-2H3,(H,22,24)
InChIKeyBCLKRTYNEDFGBE-UHFFFAOYSA-N
XLogP3.52
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 5309840) is N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is Cc1ccccc1-c1nc(CS(=O)CC(=O)NCc2ccccc2)c(C)o1.
What is the InChIKey of N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is BCLKRTYNEDFGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15-8-6-7-11-18(15)21-23-19(16(2)26-21)13-27(25)14-20(24)22-12-17-9-4-3-5-10-17/h3-11H,12-14H2,1-2H3,(H,22,24).
What are the key properties of N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 5309840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).