N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide

C21H23F2N3O2S — CID 7512021

About N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide (PubChem CID 7512021) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
• PubChem CID: 7512021
• Molecular Formula: C21H23F2N3O2S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.15
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
• SMILES: CCN(CC)CCN(C(=O)c1cccc(OC)c1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C21H23F2N3O2S/c1-4-25(5-2)9-10-26(20(27)14-7-6-8-16(11-14)28-3)21-24-19-17(23)12-15(22)13-18(19)29-21/h6-8,11-13H,4-5,9-10H2,1-3H3
• InChIKey: XLTCKZCXGATAJI-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide (CID 7512021) is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide is CCN(CC)CCN(C(=O)c1cccc(OC)c1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide?

The InChIKey is XLTCKZCXGATAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-4-25(5-2)9-10-26(20(27)14-7-6-8-16(11-14)28-3)21-24-19-17(23)12-15(22)13-18(19)29-21/h6-8,11-13H,4-5,9-10H2,1-3H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide?

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide has a molecular weight of 419.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 7512021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).