2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

C18H23N3O3S — CID 3188548

IUPAC2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)N3CCCC(C)C3)o2)cc1
InChIInChI=1S/C18H23N3O3S/c1-13-4-3-9-21(11-13)17(22)12-25-18-20-19-16(24-18)10-14-5-7-15(23-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyLBUCAUPGPUANBD-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.02
Rot. Bonds6

About 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 3188548) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID3188548
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)N3CCCC(C)C3)o2)cc1
InChIInChI=1S/C18H23N3O3S/c1-13-4-3-9-21(11-13)17(22)12-25-18-20-19-16(24-18)10-14-5-7-15(23-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyLBUCAUPGPUANBD-UHFFFAOYSA-N
XLogP3.02
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 865334
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-[5-(4-methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 656148
N-Cyclopentyl-2-[5-(4-methoxy-benzyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 856652
2-((5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(piperidin-1-yl)ethanone
CID 861530
1-({[5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-4-methylpiperidine
CID 866852
1-({[5-(4-Methoxybenzyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-4-phenylpiperazine
CID 1285137
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 1326340
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(1-phenylethyl)acetamide
CID 2920510
2-[[5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2962916
1-(2-Ethylpiperidyl)-2-[5-(4-methoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]ethan-1-one
CID 3186454
2-(5-Benzyl-[1,3,4]oxadiazol-2-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 652522
2-[[5-[(4-Methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 854790

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 3188548) is 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is COc1ccc(Cc2nnc(SCC(=O)N3CCCC(C)C3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is LBUCAUPGPUANBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13-4-3-9-21(11-13)17(22)12-25-18-20-19-16(24-18)10-14-5-7-15(23-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 361.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3188548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).