2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide

C22H36N4O6S — CID 55583841

About 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide

2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 55583841) has the molecular formula C22H36N4O6S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
• PubChem CID: 55583841
• Molecular Formula: C22H36N4O6S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.24
• IUPAC Name: 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
• SMILES: CC(C)OCCCNC(=O)CN1c2ccccc2N(CC(=O)NCCCOC(C)C)S1(=O)=O
• InChI: InChI=1S/C22H36N4O6S/c1-17(2)31-13-7-11-23-21(27)15-25-19-9-5-6-10-20(19)26(33(25,29)30)16-22(28)24-12-8-14-32-18(3)4/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: SLECVUHIRUHZHB-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide?

The IUPAC name of 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide (CID 55583841) is 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide.

What is the SMILES notation for 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide?

The canonical SMILES for 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)CN1c2ccccc2N(CC(=O)NCCCOC(C)C)S1(=O)=O.

What is the InChIKey of 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide?

The InChIKey is SLECVUHIRUHZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O6S/c1-17(2)31-13-7-11-23-21(27)15-25-19-9-5-6-10-20(19)26(33(25,29)30)16-22(28)24-12-8-14-32-18(3)4/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3,(H,23,27)(H,24,28).

What are the key properties of 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide?

2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 484.62 g/mol, XLogP of 1.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-dioxo-3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 55583841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).