1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea

C22H28N8O5S — CID 46853654

About 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea (PubChem CID 46853654) has the molecular formula C22H28N8O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea.

Molecular Properties

• Compound Name: 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea
• PubChem CID: 46853654
• Molecular Formula: C22H28N8O5S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea
• SMILES: CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1
• InChI: InChI=1S/C22H28N8O5S/c1-22(2,3)28-36(33,34)17-10-16(11-23-12-17)15-4-5-18-25-20(27-30(18)14-15)26-21(32)24-13-19(31)29-6-8-35-9-7-29/h4-5,10-12,14,28H,6-9,13H2,1-3H3,(H2,24,26,27,32)
• InChIKey: YYHMQTWHCVOTAO-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 159.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea?

The IUPAC name of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea (CID 46853654) is 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea.

What is the SMILES notation for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea?

The canonical SMILES for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea is CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1.

What is the InChIKey of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea?

The InChIKey is YYHMQTWHCVOTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O5S/c1-22(2,3)28-36(33,34)17-10-16(11-23-12-17)15-4-5-18-25-20(27-30(18)14-15)26-21(32)24-13-19(31)29-6-8-35-9-7-29/h4-5,10-12,14,28H,6-9,13H2,1-3H3,(H2,24,26,27,32).

What are the key properties of 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea?

1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea has a molecular weight of 516.58 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-morpholin-4-yl-2-oxoethyl)urea is sourced from PubChem (CID 46853654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).