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

C23H23N5O5 — CID 42638061

IUPACtert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H23N5O5/c1-23(2,3)32-22(29)24-11-19-25-21(33-27-19)20-15-6-4-5-7-16(15)26-28(20)12-14-8-9-17-18(10-14)31-13-30-17/h4-10H,11-13H2,1-3H3,(H,24,29)
InChIKeyWIVIQVVZGHADEH-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.89
Rot. Bonds5

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

tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (PubChem CID 42638061) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
PubChem CID42638061
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Nametert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C23H23N5O5/c1-23(2,3)32-22(29)24-11-19-25-21(33-27-19)20-15-6-4-5-7-16(15)26-28(20)12-14-8-9-17-18(10-14)31-13-30-17/h4-10H,11-13H2,1-3H3,(H,24,29)
InChIKeyWIVIQVVZGHADEH-UHFFFAOYSA-N
XLogP3.89
TPSA113.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (CID 42638061) is tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The InChIKey is WIVIQVVZGHADEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-23(2,3)32-22(29)24-11-19-25-21(33-27-19)20-15-6-4-5-7-16(15)26-28(20)12-14-8-9-17-18(10-14)31-13-30-17/h4-10H,11-13H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate has a molecular weight of 449.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-(1,3-benzodioxol-5-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is sourced from PubChem (CID 42638061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).