N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide

C22H25F2N3OS — CID 41016571

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide (PubChem CID 41016571) has the molecular formula C22H25F2N3OS and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
• PubChem CID: 41016571
• Molecular Formula: C22H25F2N3OS
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide
• SMILES: CCN(CC)CCN(C(=O)c1c(F)cccc1F)c1nc2cc(C)c(C)cc2s1
• InChI: InChI=1S/C22H25F2N3OS/c1-5-26(6-2)10-11-27(21(28)20-16(23)8-7-9-17(20)24)22-25-18-12-14(3)15(4)13-19(18)29-22/h7-9,12-13H,5-6,10-11H2,1-4H3
• InChIKey: LWQZDFNXMLQJRI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide (CID 41016571) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide is CCN(CC)CCN(C(=O)c1c(F)cccc1F)c1nc2cc(C)c(C)cc2s1.

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

The InChIKey is LWQZDFNXMLQJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3OS/c1-5-26(6-2)10-11-27(21(28)20-16(23)8-7-9-17(20)24)22-25-18-12-14(3)15(4)13-19(18)29-22/h7-9,12-13H,5-6,10-11H2,1-4H3.

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

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide has a molecular weight of 417.53 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 41016571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).