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

C22H24FN3O5S — CID 665561

IUPACtert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIInChI=1S/C22H24FN3O5S/c1-22(2,3)31-20(27)24-18(13-15-8-5-4-6-9-15)19-25-26-21(30-19)32(28,29)14-16-10-7-11-17(23)12-16/h4-12,18H,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyVCSNQZGUMMNBJW-SFHVURJKSA-N
MW461.52 g/mol
LogP3.99
Rot. Bonds7

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

tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 665561) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
PubChem CID665561
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Nametert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIInChI=1S/C22H24FN3O5S/c1-22(2,3)31-20(27)24-18(13-15-8-5-4-6-9-15)19-25-26-21(30-19)32(28,29)14-16-10-7-11-17(23)12-16/h4-12,18H,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyVCSNQZGUMMNBJW-SFHVURJKSA-N
XLogP3.99
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (CID 665561) is tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The InChIKey is VCSNQZGUMMNBJW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-22(2,3)31-20(27)24-18(13-15-8-5-4-6-9-15)19-25-26-21(30-19)32(28,29)14-16-10-7-11-17(23)12-16/h4-12,18H,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 461.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 665561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).