tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate

C26H25N5O3 — CID 42638060

IUPACtert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc4ccccc4c3)c3ccccc23)n1
InChIInChI=1S/C26H25N5O3/c1-26(2,3)33-25(32)27-15-22-28-24(34-30-22)23-20-10-6-7-11-21(20)31(29-23)16-17-12-13-18-8-4-5-9-19(18)14-17/h4-14H,15-16H2,1-3H3,(H,27,32)
InChIKeyOXYFBMIJXFNWJJ-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate

tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (PubChem CID 42638060) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
PubChem CID42638060
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Nametert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc4ccccc4c3)c3ccccc23)n1
InChIInChI=1S/C26H25N5O3/c1-26(2,3)33-25(32)27-15-22-28-24(34-30-22)23-20-10-6-7-11-21(20)31(29-23)16-17-12-13-18-8-4-5-9-19(18)14-17/h4-14H,15-16H2,1-3H3,(H,27,32)
InChIKeyOXYFBMIJXFNWJJ-UHFFFAOYSA-N
XLogP5.31
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (CID 42638060) is tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc4ccccc4c3)c3ccccc23)n1.
What is the InChIKey of tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The InChIKey is OXYFBMIJXFNWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-26(2,3)33-25(32)27-15-22-28-24(34-30-22)23-20-10-6-7-11-21(20)31(29-23)16-17-12-13-18-8-4-5-9-19(18)14-17/h4-14H,15-16H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate has a molecular weight of 455.52 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[1-(naphthalen-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is sourced from PubChem (CID 42638060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).