methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C16H19N3O5S2 — CID 648859

IUPACmethyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
InChIInChI=1S/C16H19N3O5S2/c1-23-14(20)11-25-16-18-17-15(24-16)12-5-7-13(8-6-12)26(21,22)19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3
InChIKeyHHHMVJQXDSOUCL-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 648859) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID648859
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Namemethyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1
InChIInChI=1S/C16H19N3O5S2/c1-23-14(20)11-25-16-18-17-15(24-16)12-5-7-13(8-6-12)26(21,22)19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3
InChIKeyHHHMVJQXDSOUCL-UHFFFAOYSA-N
XLogP2.18
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

1-(2-((5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl)acetyl)piperidine-4-carboxylic acid
CID 2436027
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 865292
1-(4-[1,3,4]Oxadiazol-2-yl-benzenesulfonyl)-piperidine
CID 1519125
N,N-diethyl-4-(1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 655511
N,4-dimethyl-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 2372906
N,N-Diethyl-4-[5-(5-p-tolyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 647628
N,N-Diethyl-4-[5-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 647790
2-(4-Methyl-benzylsulfanyl)-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazole
CID 648399
1-(2-Fluoro-phenyl)-2-{5-[4-(morpholine-4-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-ethanone
CID 650831
N,N-Diethyl-4-[5-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 651687
(5-{4-[(Thiophen-2-ylmethyl)-sulfamoyl]-phenyl}-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid methyl ester
CID 654710
2-Phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 656023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 648859) is methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1.
What is the InChIKey of methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HHHMVJQXDSOUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-23-14(20)11-25-16-18-17-15(24-16)12-5-7-13(8-6-12)26(21,22)19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3.
What are the key properties of methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 397.48 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 648859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).