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

C22H25N3O5S — CID 666554

IUPACtert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeySZGZLAHRMIFTES-SFHVURJKSA-N
MW443.53 g/mol
LogP3.85
Rot. Bonds7

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

tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate (PubChem CID 666554) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
PubChem CID666554
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Nametert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccccc2)o1
InChIInChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeySZGZLAHRMIFTES-SFHVURJKSA-N
XLogP3.85
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.85
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-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate (CID 666554) is tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2ccccc2)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate?
The InChIKey is SZGZLAHRMIFTES-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-22(2,3)30-20(26)23-18(14-16-10-6-4-7-11-16)19-24-25-21(29-19)31(27,28)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-(5-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate has a molecular weight of 443.53 g/mol, XLogP of 3.85, 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-benzylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 666554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).