tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C17H23N3O5S — CID 3984862

IUPACtert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1ccccc1CS(=O)(=O)c1nnc(C(C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H23N3O5S/c1-11-8-6-7-9-13(11)10-26(22,23)16-20-19-14(24-16)12(2)18-15(21)25-17(3,4)5/h6-9,12H,10H2,1-5H3,(H,18,21)
InChIKeyZCKJTWDHRSBEEE-UHFFFAOYSA-N
MW381.45 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 3984862) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID3984862
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Nametert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1ccccc1CS(=O)(=O)c1nnc(C(C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H23N3O5S/c1-11-8-6-7-9-13(11)10-26(22,23)16-20-19-14(24-16)12(2)18-15(21)25-17(3,4)5/h6-9,12H,10H2,1-5H3,(H,18,21)
InChIKeyZCKJTWDHRSBEEE-UHFFFAOYSA-N
XLogP2.94
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 3984862) is tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is Cc1ccccc1CS(=O)(=O)c1nnc(C(C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is ZCKJTWDHRSBEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-11-8-6-7-9-13(11)10-26(22,23)16-20-19-14(24-16)12(2)18-15(21)25-17(3,4)5/h6-9,12H,10H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 381.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 3984862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).