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

C21H21ClN2O3S — CID 20860474

IUPAC2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H21ClN2O3S/c1-14(16-6-4-3-5-7-16)23-20(25)13-28(26)12-19-15(2)27-21(24-19)17-8-10-18(22)11-9-17/h3-11,14H,12-13H2,1-2H3,(H,23,25)
InChIKeyLVFLIWQMENXPOL-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.43
Rot. Bonds7

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

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide (PubChem CID 20860474) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide
PubChem CID20860474
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C21H21ClN2O3S/c1-14(16-6-4-3-5-7-16)23-20(25)13-28(26)12-19-15(2)27-21(24-19)17-8-10-18(22)11-9-17/h3-11,14H,12-13H2,1-2H3,(H,23,25)
InChIKeyLVFLIWQMENXPOL-UHFFFAOYSA-N
XLogP4.43
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide (CID 20860474) is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide is Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide?
The InChIKey is LVFLIWQMENXPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-14(16-6-4-3-5-7-16)23-20(25)13-28(26)12-19-15(2)27-21(24-19)17-8-10-18(22)11-9-17/h3-11,14H,12-13H2,1-2H3,(H,23,25).
What are the key properties of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide?
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide has a molecular weight of 416.93 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 20860474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).