tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate

C22H32N4O3 — CID 47077854

IUPACtert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
SMILESCN(Cc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1)C1CCCc2ccccc21
InChIInChI=1S/C22H32N4O3/c1-21(2,3)28-20(27)24-22(4,5)19-23-18(29-25-19)14-26(6)17-13-9-11-15-10-7-8-12-16(15)17/h7-8,10,12,17H,9,11,13-14H2,1-6H3,(H,24,27)
InChIKeyGLXBVHCNGFAWKY-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.34
Rot. Bonds5

About tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate

tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate (PubChem CID 47077854) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
PubChem CID47077854
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nametert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
SMILESCN(Cc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1)C1CCCc2ccccc21
InChIInChI=1S/C22H32N4O3/c1-21(2,3)28-20(27)24-22(4,5)19-23-18(29-25-19)14-26(6)17-13-9-11-15-10-7-8-12-16(15)17/h7-8,10,12,17H,9,11,13-14H2,1-6H3,(H,24,27)
InChIKeyGLXBVHCNGFAWKY-UHFFFAOYSA-N
XLogP4.34
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate (CID 47077854) is tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate is CN(Cc1nc(C(C)(C)NC(=O)OC(C)(C)C)no1)C1CCCc2ccccc21.
What is the InChIKey of tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
The InChIKey is GLXBVHCNGFAWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-21(2,3)28-20(27)24-22(4,5)19-23-18(29-25-19)14-26(6)17-13-9-11-15-10-7-8-12-16(15)17/h7-8,10,12,17H,9,11,13-14H2,1-6H3,(H,24,27).
What are the key properties of tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate?
tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 47077854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).