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

C12H21N3O3S — CID 5389669

IUPACtert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
SMILESCC(C)Sc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C12H21N3O3S/c1-7(2)19-11-15-14-9(17-11)8(3)13-10(16)18-12(4,5)6/h7-8H,1-6H3,(H,13,16)/t8-/m0/s1
InChIKeyXHFHVHFEXBHMOE-QMMMGPOBSA-N
MW287.39 g/mol
LogP3.16
Rot. Bonds4

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

tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate (PubChem CID 5389669) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
PubChem CID5389669
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Nametert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
SMILESCC(C)Sc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C12H21N3O3S/c1-7(2)19-11-15-14-9(17-11)8(3)13-10(16)18-12(4,5)6/h7-8H,1-6H3,(H,13,16)/t8-/m0/s1
InChIKeyXHFHVHFEXBHMOE-QMMMGPOBSA-N
XLogP3.16
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate (CID 5389669) is tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate is CC(C)Sc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate?
The InChIKey is XHFHVHFEXBHMOE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-7(2)19-11-15-14-9(17-11)8(3)13-10(16)18-12(4,5)6/h7-8H,1-6H3,(H,13,16)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate has a molecular weight of 287.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 5389669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).