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

C23H25N5O7S — CID 42637280

IUPACtert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCOc1ccc(S(=O)(=O)n2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1OC
InChIInChI=1S/C23H25N5O7S/c1-23(2,3)34-22(29)24-13-19-25-21(35-27-19)20-15-8-6-7-9-16(15)28(26-20)36(30,31)14-10-11-17(32-4)18(12-14)33-5/h6-12H,13H2,1-5H3,(H,24,29)
InChIKeyMXBLVUHHUMOQPP-UHFFFAOYSA-N
MW515.55 g/mol
LogP3.37
Rot. Bonds7

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

tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (PubChem CID 42637280) has the molecular formula C23H25N5O7S and a molecular weight of 515.55 g/mol. Its IUPAC name is tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
PubChem CID42637280
Molecular FormulaC23H25N5O7S
Molecular Weight515.55 g/mol
Exact Mass515.15
IUPAC Nametert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCOc1ccc(S(=O)(=O)n2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1OC
InChIInChI=1S/C23H25N5O7S/c1-23(2,3)34-22(29)24-13-19-25-21(35-27-19)20-15-8-6-7-9-16(15)28(26-20)36(30,31)14-10-11-17(32-4)18(12-14)33-5/h6-12H,13H2,1-5H3,(H,24,29)
InChIKeyMXBLVUHHUMOQPP-UHFFFAOYSA-N
XLogP3.37
TPSA147.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (CID 42637280) is tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is COc1ccc(S(=O)(=O)n2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1OC.
What is the InChIKey of tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The InChIKey is MXBLVUHHUMOQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O7S/c1-23(2,3)34-22(29)24-13-19-25-21(35-27-19)20-15-8-6-7-9-16(15)28(26-20)36(30,31)14-10-11-17(32-4)18(12-14)33-5/h6-12H,13H2,1-5H3,(H,24,29).
What are the key properties of tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate has a molecular weight of 515.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[1-(3,4-dimethoxyphenyl)sulfonylindazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is sourced from PubChem (CID 42637280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).