N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride

C22H32Cl2N6O2S — CID 67885546

About N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride (PubChem CID 67885546) has the molecular formula C22H32Cl2N6O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
• PubChem CID: 67885546
• Molecular Formula: C22H32Cl2N6O2S
• Molecular Weight: 515.51 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
• SMILES: Cl.Cl.NNc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.O
• InChI: InChI=1S/C22H28N6OS.2ClH.H2O/c23-25-19-9-3-1-7-17(19)22(29)24-11-5-6-12-27-13-15-28(16-14-27)21-18-8-2-4-10-20(18)30-26-21;;;/h1-4,7-10,25H,5-6,11-16,23H2,(H,24,29);2*1H;1H2
• InChIKey: ZNALFKGFJLHZSQ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 118.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride?

The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride (CID 67885546) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride.

What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride?

The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride is Cl.Cl.NNc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.O.

What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride?

The InChIKey is ZNALFKGFJLHZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS.2ClH.H2O/c23-25-19-9-3-1-7-17(19)22(29)24-11-5-6-12-27-13-15-28(16-14-27)21-18-8-2-4-10-20(18)30-26-21;;;/h1-4,7-10,25H,5-6,11-16,23H2,(H,24,29);2*1H;1H2.

What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride?

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride has a molecular weight of 515.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride is sourced from PubChem (CID 67885546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).