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

C17H21N3O3S — CID 66709126

IUPACtert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2nnc(-c3cccs3)o2)CC1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(21)20-8-6-12(7-9-20)11-14-18-19-15(22-14)13-5-4-10-24-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyUOPWPDDESIWTDE-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.21
Rot. Bonds2

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

tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate (PubChem CID 66709126) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate
PubChem CID66709126
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nametert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2nnc(-c3cccs3)o2)CC1
InChIInChI=1S/C17H21N3O3S/c1-17(2,3)23-16(21)20-8-6-12(7-9-20)11-14-18-19-15(22-14)13-5-4-10-24-13/h4-5,10-11H,6-9H2,1-3H3
InChIKeyUOPWPDDESIWTDE-UHFFFAOYSA-N
XLogP4.21
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate (CID 66709126) is tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=Cc2nnc(-c3cccs3)o2)CC1.
What is the InChIKey of tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate?
The InChIKey is UOPWPDDESIWTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-17(2,3)23-16(21)20-8-6-12(7-9-20)11-14-18-19-15(22-14)13-5-4-10-24-13/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate?
tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 66709126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).