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

C23H26FN3O3S — CID 43962139

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

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43962139) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43962139
• Molecular Formula: C23H26FN3O3S
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.17
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCN(CC)CCN(C(=O)C1Oc2ccccc2OC1C)c1nc2c(F)cccc2s1
• InChI: InChI=1S/C23H26FN3O3S/c1-4-26(5-2)13-14-27(23-25-20-16(24)9-8-12-19(20)31-23)22(28)21-15(3)29-17-10-6-7-11-18(17)30-21/h6-12,15,21H,4-5,13-14H2,1-3H3
• InChIKey: ZEFCQZOTAUSIIO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43962139) is N-[2-(diethylamino)ethyl]-N-(4-fluoro-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-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC)CCN(C(=O)C1Oc2ccccc2OC1C)c1nc2c(F)cccc2s1.

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

The InChIKey is ZEFCQZOTAUSIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-4-26(5-2)13-14-27(23-25-20-16(24)9-8-12-19(20)31-23)22(28)21-15(3)29-17-10-6-7-11-18(17)30-21/h6-12,15,21H,4-5,13-14H2,1-3H3.

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

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43962139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).