3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium

C23H28N3O3S+ — CID 7512572

About 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium

3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium (PubChem CID 7512572) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium
• PubChem CID: 7512572
• Molecular Formula: C23H28N3O3S+
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.18
• IUPAC Name: 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium
• SMILES: Cc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3cc4c(cc3s2)OCCO4)c(C)c1
• InChI: InChI=1S/C23H27N3O3S/c1-15-6-7-17(16(2)12-15)22(27)26(9-5-8-25(3)4)23-24-18-13-19-20(14-21(18)30-23)29-11-10-28-19/h6-7,12-14H,5,8-11H2,1-4H3/p+1
• InChIKey: LWEWOVBISPTTEO-UHFFFAOYSA-O
• XLogP: 2.87
• TPSA: 56.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium?

The IUPAC name of 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium (CID 7512572) is 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium.

What is the SMILES notation for 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium?

The canonical SMILES for 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium is Cc1ccc(C(=O)N(CCC[NH+](C)C)c2nc3cc4c(cc3s2)OCCO4)c(C)c1.

What is the InChIKey of 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium?

The InChIKey is LWEWOVBISPTTEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-15-6-7-17(16(2)12-15)22(27)26(9-5-8-25(3)4)23-24-18-13-19-20(14-21(18)30-23)29-11-10-28-19/h6-7,12-14H,5,8-11H2,1-4H3/p+1.

What are the key properties of 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium?

3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium has a molecular weight of 426.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2,4-dimethylbenzoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).