tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate

C19H26FN3O3S — CID 662763

IUPACtert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1
InChIInChI=1S/C19H26FN3O3S/c1-12(2)9-15(21-17(24)26-19(3,4)5)16-22-23-18(25-16)27-11-13-7-6-8-14(20)10-13/h6-8,10,12,15H,9,11H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyJSHYBOMEUUMAJA-HNNXBMFYSA-N
MW395.50 g/mol
LogP5.11
Rot. Bonds7

About tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate

tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate (PubChem CID 662763) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
PubChem CID662763
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Nametert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1
InChIInChI=1S/C19H26FN3O3S/c1-12(2)9-15(21-17(24)26-19(3,4)5)16-22-23-18(25-16)27-11-13-7-6-8-14(20)10-13/h6-8,10,12,15H,9,11H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyJSHYBOMEUUMAJA-HNNXBMFYSA-N
XLogP5.11
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.11
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-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate (CID 662763) is tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate?
The InChIKey is JSHYBOMEUUMAJA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-12(2)9-15(21-17(24)26-19(3,4)5)16-22-23-18(25-16)27-11-13-7-6-8-14(20)10-13/h6-8,10,12,15H,9,11H2,1-5H3,(H,21,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 5.11, 7 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-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 662763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).