1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C19H25N3O3S — CID 1134682

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)o2)cc1
InChIInChI=1S/C19H25N3O3S/c1-13-7-9-16(10-8-13)24-11-17-20-21-19(25-17)26-12-18(23)22-14(2)5-4-6-15(22)3/h7-10,14-15H,4-6,11-12H2,1-3H3/t14-,15+
InChIKeyYVNZUFVSBGQCDF-GASCZTMLSA-N
MW375.49 g/mol
LogP3.84
Rot. Bonds6

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1134682) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1134682
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)o2)cc1
InChIInChI=1S/C19H25N3O3S/c1-13-7-9-16(10-8-13)24-11-17-20-21-19(25-17)26-12-18(23)22-14(2)5-4-6-15(22)3/h7-10,14-15H,4-6,11-12H2,1-3H3/t14-,15+
InChIKeyYVNZUFVSBGQCDF-GASCZTMLSA-N
XLogP3.84
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 862303
N-(2-methylcyclohexyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3310208
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 864816
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1431900
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2155842
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859562
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859563
1-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55602941
ethyl 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 864831
1-(azepan-1-yl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3631317
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1134682) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(OCc2nnc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)o2)cc1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is YVNZUFVSBGQCDF-GASCZTMLSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-13-7-9-16(10-8-13)24-11-17-20-21-19(25-17)26-12-18(23)22-14(2)5-4-6-15(22)3/h7-10,14-15H,4-6,11-12H2,1-3H3/t14-,15+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 375.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1134682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).