2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide

C21H23N3O3S — CID 3244123

IUPAC2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-3-16-6-8-18(9-7-16)21-24-19(15(2)27-21)13-28(26)14-20(25)23-12-17-5-4-10-22-11-17/h4-11H,3,12-14H2,1-2H3,(H,23,25)
InChIKeyQSHWQFXJRWLRPX-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.17
Rot. Bonds8

About 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide

2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 3244123) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID3244123
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1
InChIInChI=1S/C21H23N3O3S/c1-3-16-6-8-18(9-7-16)21-24-19(15(2)27-21)13-28(26)14-20(25)23-12-17-5-4-10-22-11-17/h4-11H,3,12-14H2,1-2H3,(H,23,25)
InChIKeyQSHWQFXJRWLRPX-UHFFFAOYSA-N
XLogP3.17
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide (CID 3244123) is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide is CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1.
What is the InChIKey of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QSHWQFXJRWLRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-16-6-8-18(9-7-16)21-24-19(15(2)27-21)13-28(26)14-20(25)23-12-17-5-4-10-22-11-17/h4-11H,3,12-14H2,1-2H3,(H,23,25).
What are the key properties of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 3244123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).