tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C16H19Cl2N3O3S — CID 2012530

IUPACtert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C16H19Cl2N3O3S/c1-16(2,3)24-14(22)19-8-7-13-20-21-15(23-13)25-9-10-11(17)5-4-6-12(10)18/h4-6H,7-9H2,1-3H3,(H,19,22)
InChIKeyHZVHJXNNLJDFAR-UHFFFAOYSA-N
MW404.32 g/mol
LogP4.74
Rot. Bonds6

About tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 2012530) has the molecular formula C16H19Cl2N3O3S and a molecular weight of 404.32 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID2012530
Molecular FormulaC16H19Cl2N3O3S
Molecular Weight404.32 g/mol
Exact Mass403.05
IUPAC Nametert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C16H19Cl2N3O3S/c1-16(2,3)24-14(22)19-8-7-13-20-21-15(23-13)25-9-10-11(17)5-4-6-12(10)18/h4-6H,7-9H2,1-3H3,(H,19,22)
InChIKeyHZVHJXNNLJDFAR-UHFFFAOYSA-N
XLogP4.74
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 54.74
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-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 2012530) is tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nnc(SCc2c(Cl)cccc2Cl)o1.
What is the InChIKey of tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is HZVHJXNNLJDFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O3S/c1-16(2,3)24-14(22)19-8-7-13-20-21-15(23-13)25-9-10-11(17)5-4-6-12(10)18/h4-6H,7-9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 404.32 g/mol, XLogP of 4.74, 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-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 2012530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).