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

C22H23FN2O3S — CID 3331006

IUPAC2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1
InChIInChI=1S/C22H23FN2O3S/c1-3-16-4-8-18(9-5-16)22-25-20(15(2)28-22)13-29(27)14-21(26)24-12-17-6-10-19(23)11-7-17/h4-11H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyZXEMSDYQXIXVMX-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.92
Rot. Bonds8

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

2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 3331006) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID3331006
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1
InChIInChI=1S/C22H23FN2O3S/c1-3-16-4-8-18(9-5-16)22-25-20(15(2)28-22)13-29(27)14-21(26)24-12-17-6-10-19(23)11-7-17/h4-11H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyZXEMSDYQXIXVMX-UHFFFAOYSA-N
XLogP3.92
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Darglitazone
CID 60870
2-(((2-(4-Ethylphenyl)-5-methyloxazol-4-yl)methyl)thio)-N-phenethylacetamide
CID 6622273
Ethyl 4-{[({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetyl]amino}piperidine-1-carboxylate
CID 3237206
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3243297
2-[[2-(3-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-tetralin-1-yl-acetamide
CID 9550784
2-{[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-[(2-methoxyphenyl)methyl]acetamide
CID 16007888
2-{[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfonyl}-N-[2-(4-methylphenyl)ethyl]acetamide
CID 16008049
1-[4-(2,3-Dimethylphenyl)piperazin-1-YL]-2-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-YL]methanesulfonyl}ethan-1-one
CID 16008047
({[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfinyl)acetic acid
CID 15997868
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 776898
4-[({[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)acetyl]morpholine
CID 3235915
N-(3-isopropoxypropyl)-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3236024

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 3331006) is 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide is CCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc(F)cc3)c(C)o2)cc1.
What is the InChIKey of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is ZXEMSDYQXIXVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-3-16-4-8-18(9-5-16)22-25-20(15(2)28-22)13-29(27)14-21(26)24-12-17-6-10-19(23)11-7-17/h4-11H,3,12-14H2,1-2H3,(H,24,26).
What are the key properties of 2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 414.50 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 3331006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).