1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone

C21H28N2O2S2 — CID 4250825

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
SMILESCSc1ccc(-c2nc(CSCC(=O)N3C(C)CCCC3C)c(C)o2)cc1
InChIInChI=1S/C21H28N2O2S2/c1-14-6-5-7-15(2)23(14)20(24)13-27-12-19-16(3)25-21(22-19)17-8-10-18(26-4)11-9-17/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyOWQIUVQDYFTSFI-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.39
Rot. Bonds6

About 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone (PubChem CID 4250825) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
PubChem CID4250825
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
SMILESCSc1ccc(-c2nc(CSCC(=O)N3C(C)CCCC3C)c(C)o2)cc1
InChIInChI=1S/C21H28N2O2S2/c1-14-6-5-7-15(2)23(14)20(24)13-27-12-19-16(3)25-21(22-19)17-8-10-18(26-4)11-9-17/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyOWQIUVQDYFTSFI-UHFFFAOYSA-N
XLogP5.39
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone with MolForge

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Related Compounds

N-cycloheptyl-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860191
2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 20860212
1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 122175305
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4187317
(3R)-1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-ol
CID 95468992
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 92662552
N-cycloheptyl-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860232
1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
CID 157392468
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 862303
N-methyl-2-[1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]acetamide
CID 56861117
2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4247472
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide
CID 121359893

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone (CID 4250825) is 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone is CSc1ccc(-c2nc(CSCC(=O)N3C(C)CCCC3C)c(C)o2)cc1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
The InChIKey is OWQIUVQDYFTSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-14-6-5-7-15(2)23(14)20(24)13-27-12-19-16(3)25-21(22-19)17-8-10-18(26-4)11-9-17/h8-11,14-15H,5-7,12-13H2,1-4H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone has a molecular weight of 404.60 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone is sourced from PubChem (CID 4250825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).