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

C18H23N3O5S — CID 8924701

IUPAC1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)25-17(23)21-8-6-12(7-9-21)16(22)24-11-14-19-15(20-26-14)13-5-4-10-27-13/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyCTWVOXMKDBFOOX-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.49
Rot. Bonds4

About 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate (PubChem CID 8924701) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate
PubChem CID8924701
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C18H23N3O5S/c1-18(2,3)25-17(23)21-8-6-12(7-9-21)16(22)24-11-14-19-15(20-26-14)13-5-4-10-27-13/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyCTWVOXMKDBFOOX-UHFFFAOYSA-N
XLogP3.49
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
CID 33083338
ethyl 4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]piperidine-1-carboxylate
CID 18120693
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110293463
1-O-tert-butyl 3-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] piperidine-1,3-dicarboxylate
CID 55444505
tert-butyl 4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate
CID 75526735
ethyl (3S)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 42594524
1-O-tert-butyl 4-O-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl] piperidine-1,4-dicarboxylate
CID 55392861
1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate
CID 55392751
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711807
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
N-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxamide
CID 35318189
N-propan-2-yl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 43928606

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate (CID 8924701) is 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OCc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate?
The InChIKey is CTWVOXMKDBFOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-18(2,3)25-17(23)21-8-6-12(7-9-21)16(22)24-11-14-19-15(20-26-14)13-5-4-10-27-13/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate has a molecular weight of 393.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8924701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).