3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide

C24H21N7O2S — CID 24890644

IUPAC3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ncnn34)csc12
InChIInChI=1S/C24H21N7O2S/c25-22(32)18-3-1-2-17-19(13-34-21(17)18)20-12-26-23(24-27-14-28-31(20)24)29-15-4-6-16(7-5-15)30-8-10-33-11-9-30/h1-7,12-14H,8-11H2,(H2,25,32)(H,26,29)
InChIKeyJYBCHEQZETVKRB-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.69
Rot. Bonds5

About 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide

3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide (PubChem CID 24890644) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide.

Molecular Properties

Compound Name3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide
PubChem CID24890644
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Name3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ncnn34)csc12
InChIInChI=1S/C24H21N7O2S/c25-22(32)18-3-1-2-17-19(13-34-21(17)18)20-12-26-23(24-27-14-28-31(20)24)29-15-4-6-16(7-5-15)30-8-10-33-11-9-30/h1-7,12-14H,8-11H2,(H2,25,32)(H,26,29)
InChIKeyJYBCHEQZETVKRB-UHFFFAOYSA-N
XLogP3.69
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide?
The IUPAC name of 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide (CID 24890644) is 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide.
What is the SMILES notation for 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide?
The canonical SMILES for 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide is NC(=O)c1cccc2c(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ncnn34)csc12.
What is the InChIKey of 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide?
The InChIKey is JYBCHEQZETVKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2S/c25-22(32)18-3-1-2-17-19(13-34-21(17)18)20-12-26-23(24-27-14-28-31(20)24)29-15-4-6-16(7-5-15)30-8-10-33-11-9-30/h1-7,12-14H,8-11H2,(H2,25,32)(H,26,29).
What are the key properties of 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide?
3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide has a molecular weight of 471.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-1-benzothiophene-7-carboxamide is sourced from PubChem (CID 24890644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).