N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H31N3O4S — CID 43961869

About N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43961869) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43961869
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCOc1ccc2nc(N(CCN(CC)CC)C(=O)C3Oc4ccccc4OC3C)sc2c1
• InChI: InChI=1S/C25H31N3O4S/c1-5-27(6-2)14-15-28(25-26-19-13-12-18(30-7-3)16-22(19)33-25)24(29)23-17(4)31-20-10-8-9-11-21(20)32-23/h8-13,16-17,23H,5-7,14-15H2,1-4H3
• InChIKey: XBPXNRBWFMFCKV-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43961869) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)C3Oc4ccccc4OC3C)sc2c1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is XBPXNRBWFMFCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-5-27(6-2)14-15-28(25-26-19-13-12-18(30-7-3)16-22(19)33-25)24(29)23-17(4)31-20-10-8-9-11-21(20)32-23/h8-13,16-17,23H,5-7,14-15H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43961869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).