N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

C22H19N7O4S2 — CID 25045517

About N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (PubChem CID 25045517) has the molecular formula C22H19N7O4S2 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
• PubChem CID: 25045517
• Molecular Formula: C22H19N7O4S2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.09
• IUPAC Name: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
• SMILES: Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nnc4c(n3)[nH]c3ccccc34)cc2)no1
• InChI: InChI=1S/C22H19N7O4S2/c1-13-12-18(28-33-13)29-35(31,32)15-8-6-14(7-9-15)23-19(30)10-11-34-22-25-21-20(26-27-22)16-4-2-3-5-17(16)24-21/h2-9,12H,10-11H2,1H3,(H,23,30)(H,28,29)(H,24,25,27)
• InChIKey: UADGTOWFABHALI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 155.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The IUPAC name of N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (CID 25045517) is N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

What is the SMILES notation for N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The canonical SMILES for N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nnc4c(n3)[nH]c3ccccc34)cc2)no1.

What is the InChIKey of N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

The InChIKey is UADGTOWFABHALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4S2/c1-13-12-18(28-33-13)29-35(31,32)15-8-6-14(7-9-15)23-19(30)10-11-34-22-25-21-20(26-27-22)16-4-2-3-5-17(16)24-21/h2-9,12H,10-11H2,1H3,(H,23,30)(H,28,29)(H,24,25,27).

What are the key properties of N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?

N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide has a molecular weight of 509.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is sourced from PubChem (CID 25045517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).