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

C18H24FN3O3S — CID 662313

IUPACtert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1
InChIInChI=1S/C18H24FN3O3S/c1-11(2)14(20-16(23)25-18(3,4)5)15-21-22-17(24-15)26-10-12-7-6-8-13(19)9-12/h6-9,11,14H,10H2,1-5H3,(H,20,23)/t14-/m0/s1
InChIKeyYVLKCSHDPMZLOO-AWEZNQCLSA-N
MW381.47 g/mol
LogP4.72
Rot. Bonds6

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

tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 662313) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
PubChem CID662313
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Nametert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1
InChIInChI=1S/C18H24FN3O3S/c1-11(2)14(20-16(23)25-18(3,4)5)15-21-22-17(24-15)26-10-12-7-6-8-13(19)9-12/h6-9,11,14H,10H2,1-5H3,(H,20,23)/t14-/m0/s1
InChIKeyYVLKCSHDPMZLOO-AWEZNQCLSA-N
XLogP4.72
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.72
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]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate (CID 662313) is tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate is CC(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]-2-methylpropyl]carbamate?
The InChIKey is YVLKCSHDPMZLOO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-11(2)14(20-16(23)25-18(3,4)5)15-21-22-17(24-15)26-10-12-7-6-8-13(19)9-12/h6-9,11,14H,10H2,1-5H3,(H,20,23)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 381.47 g/mol, XLogP of 4.72, 6 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]-2-methylpropyl]carbamate is sourced from PubChem (CID 662313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).