tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate

C22H30N6O5 — CID 145150759

IUPACtert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate
SMILESCCCCOCC(NC(=O)OC(C)(C)C)c1noc(CNC(=O)Nc2cccc(C#N)c2)n1
InChIInChI=1S/C22H30N6O5/c1-5-6-10-31-14-17(26-21(30)32-22(2,3)4)19-27-18(33-28-19)13-24-20(29)25-16-9-7-8-15(11-16)12-23/h7-9,11,17H,5-6,10,13-14H2,1-4H3,(H,26,30)(H2,24,25,29)
InChIKeyGWUKDVWKZIEBMX-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.65
Rot. Bonds10

About tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate

tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate (PubChem CID 145150759) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate
PubChem CID145150759
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Nametert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate
SMILESCCCCOCC(NC(=O)OC(C)(C)C)c1noc(CNC(=O)Nc2cccc(C#N)c2)n1
InChIInChI=1S/C22H30N6O5/c1-5-6-10-31-14-17(26-21(30)32-22(2,3)4)19-27-18(33-28-19)13-24-20(29)25-16-9-7-8-15(11-16)12-23/h7-9,11,17H,5-6,10,13-14H2,1-4H3,(H,26,30)(H2,24,25,29)
InChIKeyGWUKDVWKZIEBMX-UHFFFAOYSA-N
XLogP3.65
TPSA151.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate (CID 145150759) is tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate is CCCCOCC(NC(=O)OC(C)(C)C)c1noc(CNC(=O)Nc2cccc(C#N)c2)n1.
What is the InChIKey of tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate?
The InChIKey is GWUKDVWKZIEBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-5-6-10-31-14-17(26-21(30)32-22(2,3)4)19-27-18(33-28-19)13-24-20(29)25-16-9-7-8-15(11-16)12-23/h7-9,11,17H,5-6,10,13-14H2,1-4H3,(H,26,30)(H2,24,25,29).
What are the key properties of tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate?
tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate has a molecular weight of 458.52 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-butoxy-1-[5-[[(3-cyanophenyl)carbamoylamino]methyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 145150759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).