4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide

C25H27N7O3S — CID 67154133

IUPAC4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2noc(-c3nn(CCn4ccnc4)c4ccccc34)n2)cc1
InChIInChI=1S/C25H27N7O3S/c1-25(2,3)18-8-10-19(11-9-18)36(33,34)27-16-22-28-24(35-30-22)23-20-6-4-5-7-21(20)32(29-23)15-14-31-13-12-26-17-31/h4-13,17,27H,14-16H2,1-3H3
InChIKeyJVXNFDBKNABZGK-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.76
Rot. Bonds8

About 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide

4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide (PubChem CID 67154133) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
PubChem CID67154133
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2noc(-c3nn(CCn4ccnc4)c4ccccc34)n2)cc1
InChIInChI=1S/C25H27N7O3S/c1-25(2,3)18-8-10-19(11-9-18)36(33,34)27-16-22-28-24(35-30-22)23-20-6-4-5-7-21(20)32(29-23)15-14-31-13-12-26-17-31/h4-13,17,27H,14-16H2,1-3H3
InChIKeyJVXNFDBKNABZGK-UHFFFAOYSA-N
XLogP3.76
TPSA120.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide (CID 67154133) is 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCc2noc(-c3nn(CCn4ccnc4)c4ccccc34)n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is JVXNFDBKNABZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-25(2,3)18-8-10-19(11-9-18)36(33,34)27-16-22-28-24(35-30-22)23-20-6-4-5-7-21(20)32(29-23)15-14-31-13-12-26-17-31/h4-13,17,27H,14-16H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide?
4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 505.60 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-[1-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 67154133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).