[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate

C21H20N6O5S2 — CID 25049591

About [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate

[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate (PubChem CID 25049591) has the molecular formula C21H20N6O5S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
• PubChem CID: 25049591
• Molecular Formula: C21H20N6O5S2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.09
• IUPAC Name: [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
• SMILES: CCC(OC(=O)c1ccc2nc[nH]c2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
• InChI: InChI=1S/C21H20N6O5S2/c1-3-18(32-20(29)13-4-9-16-17(10-13)23-11-22-16)19(28)24-14-5-7-15(8-6-14)34(30,31)27-21-26-25-12(2)33-21/h4-11,18H,3H2,1-2H3,(H,22,23)(H,24,28)(H,26,27)
• InChIKey: CILPTOGKRNZAPR-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate?

The IUPAC name of [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate (CID 25049591) is [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate?

The canonical SMILES for [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate is CCC(OC(=O)c1ccc2nc[nH]c2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1.

What is the InChIKey of [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate?

The InChIKey is CILPTOGKRNZAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5S2/c1-3-18(32-20(29)13-4-9-16-17(10-13)23-11-22-16)19(28)24-14-5-7-15(8-6-14)34(30,31)27-21-26-25-12(2)33-21/h4-11,18H,3H2,1-2H3,(H,22,23)(H,24,28)(H,26,27).

What are the key properties of [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate?

[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 25049591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).