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

C20H21N3O4S — CID 5307949

IUPAC2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-18(23-20(27-14)16-5-7-17(26-2)8-6-16)12-28(25)13-19(24)22-11-15-4-3-9-21-10-15/h3-10H,11-13H2,1-2H3,(H,22,24)
InChIKeyVRKCHOIJRFZQSF-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.62
Rot. Bonds8

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

2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 5307949) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID5307949
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-18(23-20(27-14)16-5-7-17(26-2)8-6-16)12-28(25)13-19(24)22-11-15-4-3-9-21-10-15/h3-10H,11-13H2,1-2H3,(H,22,24)
InChIKeyVRKCHOIJRFZQSF-UHFFFAOYSA-N
XLogP2.62
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide (CID 5307949) is 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(-c2nc(CS(=O)CC(=O)NCc3cccnc3)c(C)o2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is VRKCHOIJRFZQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-18(23-20(27-14)16-5-7-17(26-2)8-6-16)12-28(25)13-19(24)22-11-15-4-3-9-21-10-15/h3-10H,11-13H2,1-2H3,(H,22,24).
What are the key properties of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 5307949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).