1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

N-acylpiperidines

Organic compounds

Organoheterocyclic compounds

Piperidines

N-acylpiperidines

Calculated Property

kind Value Source
logP 3.58 ALOGPS
logS -3.6 ALOGPS
Water Solubility 8.25e-02 g/l ALOGPS
logP 3.45 ChemAxon
IUPAC Name 2-(thiophen-2-yl)-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one ChemAxon
Traditional IUPAC Name 2-(thiophen-2-yl)-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone ChemAxon
Molecular Weight 359.466 ChemAxon
Monoisotopic Weight 359.076218183 ChemAxon
SMILES O=C(CC1=CC=CS1)N1CCC(CC1)C1=NC(=NO1)C1=CC=CS1 ChemAxon
Molecular Formula C17H17N3O2S2 ChemAxon
InChI InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2 ChemAxon
InChIKey InChIKey=SJEVDMFUHCVNPM-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 59.23 ChemAxon
Refractivity 105.03 ChemAxon
Polarizability 38.34 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) -2 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • HTH-type transcriptional regulator EthR : in Mycobacterium tuberculosis