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

C12H21N3O3S — CID 47394418

IUPACtert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
SMILESCSCc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C12H21N3O3S/c1-11(2,3)17-10(16)14-12(4,5)9-13-8(7-19-6)18-15-9/h7H2,1-6H3,(H,14,16)
InChIKeyUHMCMWKTTFBJAJ-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.69
Rot. Bonds4

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

tert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate (PubChem CID 47394418) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
PubChem CID47394418
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Nametert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
SMILESCSCc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C12H21N3O3S/c1-11(2,3)17-10(16)14-12(4,5)9-13-8(7-19-6)18-15-9/h7H2,1-6H3,(H,14,16)
InChIKeyUHMCMWKTTFBJAJ-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate (CID 47394418) is tert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate is CSCc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1.
What is the InChIKey of tert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
The InChIKey is UHMCMWKTTFBJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-11(2,3)17-10(16)14-12(4,5)9-13-8(7-19-6)18-15-9/h7H2,1-6H3,(H,14,16).
What are the key properties of tert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
tert-butyl N-[2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate has a molecular weight of 287.39 g/mol, XLogP of 2.69, 4 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-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 47394418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).