5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole

C20H29N3O3S — CID 99931608

IUPAC5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1cc(SC)c(OC)cc1CN1CCCC[C@H]1c1nc(C(C)C)no1
InChIInChI=1S/C20H29N3O3S/c1-13(2)19-21-20(26-22-19)15-8-6-7-9-23(15)12-14-10-17(25-4)18(27-5)11-16(14)24-3/h10-11,13,15H,6-9,12H2,1-5H3/t15-/m0/s1
InChIKeyXDYPUFHGIHLFEA-HNNXBMFYSA-N
MW391.54 g/mol
LogP4.66
Rot. Bonds7

About 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 99931608) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID99931608
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1cc(SC)c(OC)cc1CN1CCCC[C@H]1c1nc(C(C)C)no1
InChIInChI=1S/C20H29N3O3S/c1-13(2)19-21-20(26-22-19)15-8-6-7-9-23(15)12-14-10-17(25-4)18(27-5)11-16(14)24-3/h10-11,13,15H,6-9,12H2,1-5H3/t15-/m0/s1
InChIKeyXDYPUFHGIHLFEA-HNNXBMFYSA-N
XLogP4.66
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-4-[[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]aniline
CID 53191881
5-[(2S)-1-[(3-cyclohexylimidazol-4-yl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 124756392
3-propan-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53204191
3-propan-2-yl-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 91653847
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728136
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728138
methyl 2-[[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole-4-carboxylate
CID 70706146
N-methyl-3-[[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 91838252
5-(1-ethylsulfonylpiperidin-2-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 56728159
3-(5-fluoro-2-pyridinyl)-5-[1-[(2-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614930
2-(1,5-dimethylpyrrol-2-yl)-5-[[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 70704685
3-[(2S)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 154794045

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 99931608) is 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole is COc1cc(SC)c(OC)cc1CN1CCCC[C@H]1c1nc(C(C)C)no1.
What is the InChIKey of 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XDYPUFHGIHLFEA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-13(2)19-21-20(26-22-19)15-8-6-7-9-23(15)12-14-10-17(25-4)18(27-5)11-16(14)24-3/h10-11,13,15H,6-9,12H2,1-5H3/t15-/m0/s1.
What are the key properties of 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 391.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]piperidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 99931608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).