tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

• ChemBase ID: 6081
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: CC(C)(C)OC(=O)N1CCC(CC1)c1nc(no1)c1cccs1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1cccs1)OC(C)(C)C
• InChI: InChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: METBQPRXNZHZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate

Database IDs

• PubChem SID: 99444940; 160969506
• PubChem CID: 18690028

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2563963
• LogD (pH = 7.4): 3.2563963
• Log P: 3.2563963
• Molar Refractivity: 98.8425 cm^3
• Polarizability: 34.03008 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.77
• LOG S: -3.69
• Solubility (Water): 6.87e-02 g/l

DETAILS

DrugBank - DB08469

Drug information: experimental