2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide

C21H20N8O4S2 — CID 166429356

About 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide

2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 166429356) has the molecular formula C21H20N8O4S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 166429356
• Molecular Formula: C21H20N8O4S2
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.10
• IUPAC Name: 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide
• SMILES: Cn1cc(-c2ccc(NC(=O)Nc3nc(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)cs3)cc2)nn1
• InChI: InChI=1S/C21H20N8O4S2/c1-29-11-18(27-28-29)13-2-4-15(5-3-13)24-20(31)26-21-25-16(12-34-21)10-19(30)23-14-6-8-17(9-7-14)35(22,32)33/h2-9,11-12H,10H2,1H3,(H,23,30)(H2,22,32,33)(H2,24,25,26,31)
• InChIKey: YMOWMCQLEHDNSS-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 173.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 166429356) is 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide is Cn1cc(-c2ccc(NC(=O)Nc3nc(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)cs3)cc2)nn1.

What is the InChIKey of 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide?

The InChIKey is YMOWMCQLEHDNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O4S2/c1-29-11-18(27-28-29)13-2-4-15(5-3-13)24-20(31)26-21-25-16(12-34-21)10-19(30)23-14-6-8-17(9-7-14)35(22,32)33/h2-9,11-12H,10H2,1H3,(H,23,30)(H2,22,32,33)(H2,24,25,26,31).

What are the key properties of 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide?

2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 512.58 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(1-methyltriazol-4-yl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 166429356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).