5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide

C21H21ClN6O4S2 — CID 4169758

About 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide (PubChem CID 4169758) has the molecular formula C21H21ClN6O4S2 and a molecular weight of 521.02 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide
• PubChem CID: 4169758
• Molecular Formula: C21H21ClN6O4S2
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.08
• IUPAC Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4nc(C)c(Cl)c4C)o3)cc2)s1
• InChI: InChI=1S/C21H21ClN6O4S2/c1-4-18-24-25-21(33-18)27-34(30,31)16-8-5-14(6-9-16)23-20(29)17-10-7-15(32-17)11-28-13(3)19(22)12(2)26-28/h5-10H,4,11H2,1-3H3,(H,23,29)(H,25,27)
• InChIKey: YADIRVLCNSYLMB-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 132.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide (CID 4169758) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4nc(C)c(Cl)c4C)o3)cc2)s1.

What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide?

The InChIKey is YADIRVLCNSYLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4S2/c1-4-18-24-25-21(33-18)27-34(30,31)16-8-5-14(6-9-16)23-20(29)17-10-7-15(32-17)11-28-13(3)19(22)12(2)26-28/h5-10H,4,11H2,1-3H3,(H,23,29)(H,25,27).

What are the key properties of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide?

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide has a molecular weight of 521.02 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 4169758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).