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

C22H22ClN5O3 — CID 42636999

IUPACtert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2cccc(Cl)c2)n1
InChIInChI=1S/C22H22ClN5O3/c1-22(2,3)30-21(29)24-12-18-25-20(31-27-18)19-16-9-4-5-10-17(16)26-28(19)13-14-7-6-8-15(23)11-14/h4-11H,12-13H2,1-3H3,(H,24,29)
InChIKeyBBENUWKDKFDICO-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.81
Rot. Bonds5

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

tert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (PubChem CID 42636999) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
PubChem CID42636999
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Nametert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2cccc(Cl)c2)n1
InChIInChI=1S/C22H22ClN5O3/c1-22(2,3)30-21(29)24-12-18-25-20(31-27-18)19-16-9-4-5-10-17(16)26-28(19)13-14-7-6-8-15(23)11-14/h4-11H,12-13H2,1-3H3,(H,24,29)
InChIKeyBBENUWKDKFDICO-UHFFFAOYSA-N
XLogP4.81
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.81
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-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (CID 42636999) is tert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2cccc(Cl)c2)n1.
What is the InChIKey of tert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The InChIKey is BBENUWKDKFDICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-22(2,3)30-21(29)24-12-18-25-20(31-27-18)19-16-9-4-5-10-17(16)26-28(19)13-14-7-6-8-15(23)11-14/h4-11H,12-13H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate has a molecular weight of 439.90 g/mol, XLogP of 4.81, 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-[2-[(3-chlorophenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is sourced from PubChem (CID 42636999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).