ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate

C22H30N6O4 — CID 70969748

IUPACethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(NC(=O)c2nn(CCCCN)c3ccccc23)C(C)(C)C)n1
InChIInChI=1S/C22H30N6O4/c1-5-31-21(30)18-25-20(32-27-18)17(22(2,3)4)24-19(29)16-14-10-6-7-11-15(14)28(26-16)13-9-8-12-23/h6-7,10-11,17H,5,8-9,12-13,23H2,1-4H3,(H,24,29)
InChIKeyWWPCGWOTOCJYOO-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.85
Rot. Bonds9

About ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 70969748) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID70969748
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Nameethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(NC(=O)c2nn(CCCCN)c3ccccc23)C(C)(C)C)n1
InChIInChI=1S/C22H30N6O4/c1-5-31-21(30)18-25-20(32-27-18)17(22(2,3)4)24-19(29)16-14-10-6-7-11-15(14)28(26-16)13-9-8-12-23/h6-7,10-11,17H,5,8-9,12-13,23H2,1-4H3,(H,24,29)
InChIKeyWWPCGWOTOCJYOO-UHFFFAOYSA-N
XLogP2.85
TPSA138.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate (CID 70969748) is ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C(NC(=O)c2nn(CCCCN)c3ccccc23)C(C)(C)C)n1.
What is the InChIKey of ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is WWPCGWOTOCJYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-5-31-21(30)18-25-20(32-27-18)17(22(2,3)4)24-19(29)16-14-10-6-7-11-15(14)28(26-16)13-9-8-12-23/h6-7,10-11,17H,5,8-9,12-13,23H2,1-4H3,(H,24,29).
What are the key properties of ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[[1-(4-aminobutyl)indazole-3-carbonyl]amino]-2,2-dimethylpropyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 70969748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).