3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium

C23H30N3O2S+ — CID 7512678

About 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium

3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium (PubChem CID 7512678) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
• PubChem CID: 7512678
• Molecular Formula: C23H30N3O2S+
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.21
• IUPAC Name: 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium
• SMILES: Cc1ccc2sc(N(CCC[NH+](C)C)C(=O)CCOc3ccccc3)nc2c1C
• InChI: InChI=1S/C23H29N3O2S/c1-17-11-12-20-22(18(17)2)24-23(29-20)26(15-8-14-25(3)4)21(27)13-16-28-19-9-6-5-7-10-19/h5-7,9-12H,8,13-16H2,1-4H3/p+1
• InChIKey: BGLZFMQELVIWKK-UHFFFAOYSA-O
• XLogP: 3.25
• TPSA: 46.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?

The IUPAC name of 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium (CID 7512678) is 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium.

What is the SMILES notation for 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?

The canonical SMILES for 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium is Cc1ccc2sc(N(CCC[NH+](C)C)C(=O)CCOc3ccccc3)nc2c1C.

What is the InChIKey of 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?

The InChIKey is BGLZFMQELVIWKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2S/c1-17-11-12-20-22(18(17)2)24-23(29-20)26(15-8-14-25(3)4)21(27)13-16-28-19-9-6-5-7-10-19/h5-7,9-12H,8,13-16H2,1-4H3/p+1.

What are the key properties of 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium?

3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium has a molecular weight of 412.58 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-(3-phenoxypropanoyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7512678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).