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

C16H20ClN3O3S — CID 662916

IUPACtert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C16H20ClN3O3S/c1-16(2,3)23-14(21)18-9-8-13-19-20-15(22-13)24-10-11-6-4-5-7-12(11)17/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeyXDUOIDVVOINODD-UHFFFAOYSA-N
MW369.87 g/mol
LogP4.08
Rot. Bonds6

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

tert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 662916) has the molecular formula C16H20ClN3O3S and a molecular weight of 369.87 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID662916
Molecular FormulaC16H20ClN3O3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC Nametert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2Cl)o1
InChIInChI=1S/C16H20ClN3O3S/c1-16(2,3)23-14(21)18-9-8-13-19-20-15(22-13)24-10-11-6-4-5-7-12(11)17/h4-7H,8-10H2,1-3H3,(H,18,21)
InChIKeyXDUOIDVVOINODD-UHFFFAOYSA-N
XLogP4.08
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.08
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-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 662916) is tert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nnc(SCc2ccccc2Cl)o1.
What is the InChIKey of tert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is XDUOIDVVOINODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S/c1-16(2,3)23-14(21)18-9-8-13-19-20-15(22-13)24-10-11-6-4-5-7-12(11)17/h4-7H,8-10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 369.87 g/mol, XLogP of 4.08, 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-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 662916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).