3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

C23H28N3O3S+ — CID 7512259

About 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium

3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (PubChem CID 7512259) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
• PubChem CID: 7512259
• Molecular Formula: C23H28N3O3S+
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.18
• IUPAC Name: 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
• SMILES: CCc1ccc2nc(N(CCC[NH+](C)C)C(=O)[C@@H]3COc4ccccc4O3)sc2c1
• InChI: InChI=1S/C23H27N3O3S/c1-4-16-10-11-17-21(14-16)30-23(24-17)26(13-7-12-25(2)3)22(27)20-15-28-18-8-5-6-9-19(18)29-20/h5-6,8-11,14,20H,4,7,12-13,15H2,1-3H3/p+1/t20-/m0/s1
• InChIKey: DDPGKEYEVPQTOG-FQEVSTJZSA-O
• XLogP: 2.57
• 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	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?

The IUPAC name of 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium (CID 7512259) is 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium.

What is the SMILES notation for 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?

The canonical SMILES for 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is CCc1ccc2nc(N(CCC[NH+](C)C)C(=O)[C@@H]3COc4ccccc4O3)sc2c1.

What is the InChIKey of 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?

The InChIKey is DDPGKEYEVPQTOG-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-4-16-10-11-17-21(14-16)30-23(24-17)26(13-7-12-25(2)3)22(27)20-15-28-18-8-5-6-9-19(18)29-20/h5-6,8-11,14,20H,4,7,12-13,15H2,1-3H3/p+1/t20-/m0/s1.

What are the key properties of 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium?

3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium has a molecular weight of 426.56 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).