2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C21H28N2O3S — CID 4187317

IUPAC2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCOc1ccc(-c2nc(CSCC(=O)N3CCC(C)CC3)c(C)o2)cc1
InChIInChI=1S/C21H28N2O3S/c1-4-25-18-7-5-17(6-8-18)21-22-19(16(3)26-21)13-27-14-20(24)23-11-9-15(2)10-12-23/h5-8,15H,4,9-14H2,1-3H3
InChIKeyPZJAHQDRFPLPGE-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.54
Rot. Bonds7

About 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 4187317) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID4187317
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCCOc1ccc(-c2nc(CSCC(=O)N3CCC(C)CC3)c(C)o2)cc1
InChIInChI=1S/C21H28N2O3S/c1-4-25-18-7-5-17(6-8-18)21-22-19(16(3)26-21)13-27-14-20(24)23-11-9-15(2)10-12-23/h5-8,15H,4,9-14H2,1-3H3
InChIKeyPZJAHQDRFPLPGE-UHFFFAOYSA-N
XLogP4.54
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174238
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-propylacetamide
CID 4638993
[4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 20916689
1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 122175305
4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one
CID 167604260
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4638991
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174347
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4174239
ethyl 2-[(2R)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]acetate
CID 42557347
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 5307495
1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N,N-diethylpiperidine-4-carboxamide
CID 42095450
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 4250825

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 4187317) is 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CCOc1ccc(-c2nc(CSCC(=O)N3CCC(C)CC3)c(C)o2)cc1.
What is the InChIKey of 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is PZJAHQDRFPLPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-4-25-18-7-5-17(6-8-18)21-22-19(16(3)26-21)13-27-14-20(24)23-11-9-15(2)10-12-23/h5-8,15H,4,9-14H2,1-3H3.
What are the key properties of 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 388.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4187317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).