tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate

C16H21N3O3S — CID 932466

IUPACtert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2)o1
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)22-14(20)17-10-9-13-18-19-15(21-13)23-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,20)
InChIKeyZFUHEOHQUQSNDB-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.43
Rot. Bonds6

About tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate

tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate (PubChem CID 932466) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
PubChem CID932466
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Nametert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2)o1
InChIInChI=1S/C16H21N3O3S/c1-16(2,3)22-14(20)17-10-9-13-18-19-15(21-13)23-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,20)
InChIKeyZFUHEOHQUQSNDB-UHFFFAOYSA-N
XLogP3.43
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate (CID 932466) is tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2)o1.
What is the InChIKey of tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate?
The InChIKey is ZFUHEOHQUQSNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-16(2,3)22-14(20)17-10-9-13-18-19-15(21-13)23-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate?
tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate has a molecular weight of 335.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 932466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).