N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide

C28H28N8O4S — CID 162673744

IUPACN-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide
SMILESNc1nc(-c2ccc(NC(=O)CCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C28H28N8O4S/c29-26-27-34-36(22-4-2-1-3-5-22)28(38)35(27)18-24(33-26)20-8-10-21(11-9-20)32-25(37)15-17-31-16-14-19-6-12-23(13-7-19)41(30,39)40/h1-13,18,31H,14-17H2,(H2,29,33)(H,32,37)(H2,30,39,40)
InChIKeyXXOMDNKNONGBRR-UHFFFAOYSA-N
MW572.65 g/mol
LogP1.94
Rot. Bonds10

About N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide

N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide (PubChem CID 162673744) has the molecular formula C28H28N8O4S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide.

Molecular Properties

Compound NameN-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide
PubChem CID162673744
Molecular FormulaC28H28N8O4S
Molecular Weight572.65 g/mol
Exact Mass572.20
IUPAC NameN-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide
SMILESNc1nc(-c2ccc(NC(=O)CCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C28H28N8O4S/c29-26-27-34-36(22-4-2-1-3-5-22)28(38)35(27)18-24(33-26)20-8-10-21(11-9-20)32-25(37)15-17-31-16-14-19-6-12-23(13-7-19)41(30,39)40/h1-13,18,31H,14-17H2,(H2,29,33)(H,32,37)(H2,30,39,40)
InChIKeyXXOMDNKNONGBRR-UHFFFAOYSA-N
XLogP1.94
TPSA179.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide?
The IUPAC name of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide (CID 162673744) is N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide.
What is the SMILES notation for N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide?
The canonical SMILES for N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide is Nc1nc(-c2ccc(NC(=O)CCNCCc3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12.
What is the InChIKey of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide?
The InChIKey is XXOMDNKNONGBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O4S/c29-26-27-34-36(22-4-2-1-3-5-22)28(38)35(27)18-24(33-26)20-8-10-21(11-9-20)32-25(37)15-17-31-16-14-19-6-12-23(13-7-19)41(30,39)40/h1-13,18,31H,14-17H2,(H2,29,33)(H,32,37)(H2,30,39,40).
What are the key properties of N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide?
N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide has a molecular weight of 572.65 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide is sourced from PubChem (CID 162673744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).