N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride

C24H24ClN7O3S — CID 53248743

About N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride

N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride (PubChem CID 53248743) has the molecular formula C24H24ClN7O3S and a molecular weight of 526.02 g/mol. Its IUPAC name is N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride.

Molecular Properties

• Compound Name: N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride
• PubChem CID: 53248743
• Molecular Formula: C24H24ClN7O3S
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.13
• IUPAC Name: N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride
• SMILES: Cl.N/C(=N\Cc1ccccc1)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1
• InChI: InChI=1S/C24H23N7O3S.ClH/c25-22(26-16-17-4-2-1-3-5-17)18-6-8-19(9-7-18)29-12-14-30(15-13-29)24-28-27-23(35-24)20-10-11-21(34-20)31(32)33;/h1-11H,12-16H2,(H2,25,26);1H
• InChIKey: XQJQDQAAUIJWCO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride?

The IUPAC name of N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride (CID 53248743) is N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride.

What is the SMILES notation for N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride?

The canonical SMILES for N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride is Cl.N/C(=N\Cc1ccccc1)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1.

What is the InChIKey of N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride?

The InChIKey is XQJQDQAAUIJWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S.ClH/c25-22(26-16-17-4-2-1-3-5-17)18-6-8-19(9-7-18)29-12-14-30(15-13-29)24-28-27-23(35-24)20-10-11-21(34-20)31(32)33;/h1-11H,12-16H2,(H2,25,26);1H.

What are the key properties of N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride?

N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride has a molecular weight of 526.02 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzyl-4-[4-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 53248743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).