ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate

C24H24N4O3S — CID 67059782

IUPACethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccccc3)c3ccc(NC(=O)C(C)(C)C)cc32)n1
InChIInChI=1S/C24H24N4O3S/c1-5-31-21(29)18-14-32-23(26-18)28-19-13-16(25-22(30)24(2,3)4)11-12-17(19)20(27-28)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3,(H,25,30)
InChIKeyXDIQFMNMTHXBJK-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.31
Rot. Bonds5

About ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 67059782) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID67059782
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Nameethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccccc3)c3ccc(NC(=O)C(C)(C)C)cc32)n1
InChIInChI=1S/C24H24N4O3S/c1-5-31-21(29)18-14-32-23(26-18)28-19-13-16(25-22(30)24(2,3)4)11-12-17(19)20(27-28)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3,(H,25,30)
InChIKeyXDIQFMNMTHXBJK-UHFFFAOYSA-N
XLogP5.31
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-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 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate (CID 67059782) is ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3ccccc3)c3ccc(NC(=O)C(C)(C)C)cc32)n1.
What is the InChIKey of ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is XDIQFMNMTHXBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-5-31-21(29)18-14-32-23(26-18)28-19-13-16(25-22(30)24(2,3)4)11-12-17(19)20(27-28)15-9-7-6-8-10-15/h6-14H,5H2,1-4H3,(H,25,30).
What are the key properties of ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2,2-dimethylpropanoylamino)-3-phenylindazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67059782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).