2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C24H29N3O4S — CID 41107231

About 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41107231) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41107231
• Molecular Formula: C24H29N3O4S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.19
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCOc1ccc2nc(N(CCN(CC)CC)C(=O)Cc3ccc4c(c3)OCO4)sc2c1
• InChI: InChI=1S/C24H29N3O4S/c1-4-26(5-2)11-12-27(23(28)14-17-7-10-20-21(13-17)31-16-30-20)24-25-19-9-8-18(29-6-3)15-22(19)32-24/h7-10,13,15H,4-6,11-12,14,16H2,1-3H3
• InChIKey: ORSTXRPRDOAKLC-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 41107231) is 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)Cc3ccc4c(c3)OCO4)sc2c1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is ORSTXRPRDOAKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-26(5-2)11-12-27(23(28)14-17-7-10-20-21(13-17)31-16-30-20)24-25-19-9-8-18(29-6-3)15-22(19)32-24/h7-10,13,15H,4-6,11-12,14,16H2,1-3H3.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 455.58 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41107231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).