2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C20H21N3O3S — CID 18166372

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 18166372) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
• PubChem CID: 18166372
• Molecular Formula: C20H21N3O3S
• Molecular Weight: 383.47 g/mol
• Exact Mass: 383.13
• IUPAC Name: 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
• SMILES: CN(CC(=O)NCC1COc2ccccc2O1)Cc1nc2ccccc2s1
• InChI: InChI=1S/C20H21N3O3S/c1-23(12-20-22-15-6-2-5-9-18(15)27-20)11-19(24)21-10-14-13-25-16-7-3-4-8-17(16)26-14/h2-9,14H,10-13H2,1H3,(H,21,24)
• InChIKey: QBOMZDLVENRBIA-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 18166372) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is CN(CC(=O)NCC1COc2ccccc2O1)Cc1nc2ccccc2s1.

What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

The InChIKey is QBOMZDLVENRBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-23(12-20-22-15-6-2-5-9-18(15)27-20)11-19(24)21-10-14-13-25-16-7-3-4-8-17(16)26-14/h2-9,14H,10-13H2,1H3,(H,21,24).

What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 383.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 18166372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).