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

C23H20N8O4 — CID 53239562

IUPACN-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2noc(-c3c4ccccc4nn3CCn3ccnc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N8O4/c1-15-12-16(6-7-19(15)31(33)34)22(32)25-13-20-26-23(35-28-20)21-17-4-2-3-5-18(17)27-30(21)11-10-29-9-8-24-14-29/h2-9,12,14H,10-11,13H2,1H3,(H,25,32)
InChIKeyOTYIDDDCZAETPY-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.13
Rot. Bonds8

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

N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide (PubChem CID 53239562) has the molecular formula C23H20N8O4 and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide
PubChem CID53239562
Molecular FormulaC23H20N8O4
Molecular Weight472.47 g/mol
Exact Mass472.16
IUPAC NameN-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2noc(-c3c4ccccc4nn3CCn3ccnc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N8O4/c1-15-12-16(6-7-19(15)31(33)34)22(32)25-13-20-26-23(35-28-20)21-17-4-2-3-5-18(17)27-30(21)11-10-29-9-8-24-14-29/h2-9,12,14H,10-11,13H2,1H3,(H,25,32)
InChIKeyOTYIDDDCZAETPY-UHFFFAOYSA-N
XLogP3.13
TPSA146.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 53239561
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CID 67154121
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CID 135887112
CID 135887112
CID 135887134
CID 135887134
CID 135887182
CID 135887182
CID 135887184
CID 135887184
CID 135930332
CID 135930332
CID 136341026
CID 136341026
CID 136351663
CID 136351663
CID 42637062
CID 42637062
CID 42637065
CID 42637065
CID 52920492
CID 52920492

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide (CID 53239562) is N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCc2noc(-c3c4ccccc4nn3CCn3ccnc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is OTYIDDDCZAETPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O4/c1-15-12-16(6-7-19(15)31(33)34)22(32)25-13-20-26-23(35-28-20)21-17-4-2-3-5-18(17)27-30(21)11-10-29-9-8-24-14-29/h2-9,12,14H,10-11,13H2,1H3,(H,25,32).
What are the key properties of N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide?
N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 472.47 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2-imidazol-1-ylethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 53239562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).