2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

C23H28N3O3S+ — CID 7511510

About 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium

2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (PubChem CID 7511510) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

Molecular Properties

• Compound Name: 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• PubChem CID: 7511510
• Molecular Formula: C23H28N3O3S+
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.18
• IUPAC Name: 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
• SMILES: CC[NH+](CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2c(C)cccc2s1
• InChI: InChI=1S/C23H27N3O3S/c1-4-25(5-2)13-14-26(23-24-21-16(3)9-8-12-20(21)30-23)22(27)19-15-28-17-10-6-7-11-18(17)29-19/h6-12,19H,4-5,13-15H2,1-3H3/p+1/t19-/m1/s1
• InChIKey: XEXUFFWDHXWNJF-LJQANCHMSA-O
• XLogP: 2.70
• TPSA: 56.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

The IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium (CID 7511510) is 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium.

What is the SMILES notation for 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

The canonical SMILES for 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2c(C)cccc2s1.

What is the InChIKey of 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

The InChIKey is XEXUFFWDHXWNJF-LJQANCHMSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-4-25(5-2)13-14-26(23-24-21-16(3)9-8-12-20(21)30-23)22(27)19-15-28-17-10-6-7-11-18(17)29-19/h6-12,19H,4-5,13-15H2,1-3H3/p+1/t19-/m1/s1.

What are the key properties of 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium?

2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium has a molecular weight of 426.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7511510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).