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

C23H25N5O3 — CID 42637982

IUPACtert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCc1cccc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)c1
InChIInChI=1S/C23H25N5O3/c1-15-8-7-9-16(12-15)14-28-18-11-6-5-10-17(18)20(26-28)21-25-19(27-31-21)13-24-22(29)30-23(2,3)4/h5-12H,13-14H2,1-4H3,(H,24,29)
InChIKeyHHLVJZMISFPBND-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.47
Rot. Bonds5

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

tert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (PubChem CID 42637982) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is tert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
PubChem CID42637982
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Nametert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCc1cccc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)c1
InChIInChI=1S/C23H25N5O3/c1-15-8-7-9-16(12-15)14-28-18-11-6-5-10-17(18)20(26-28)21-25-19(27-31-21)13-24-22(29)30-23(2,3)4/h5-12H,13-14H2,1-4H3,(H,24,29)
InChIKeyHHLVJZMISFPBND-UHFFFAOYSA-N
XLogP4.47
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.47
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-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (CID 42637982) is tert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is Cc1cccc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)c1.
What is the InChIKey of tert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The InChIKey is HHLVJZMISFPBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-8-7-9-16(12-15)14-28-18-11-6-5-10-17(18)20(26-28)21-25-19(27-31-21)13-24-22(29)30-23(2,3)4/h5-12H,13-14H2,1-4H3,(H,24,29).
What are the key properties of tert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-[1-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate has a molecular weight of 419.49 g/mol, XLogP of 4.47, 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-[(3-methylphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is sourced from PubChem (CID 42637982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).