4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

C22H26ClF2N3OS — CID 16808525

About 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride

4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (PubChem CID 16808525) has the molecular formula C22H26ClF2N3OS and a molecular weight of 453.99 g/mol. Its IUPAC name is 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• PubChem CID: 16808525
• Molecular Formula: C22H26ClF2N3OS
• Molecular Weight: 453.99 g/mol
• Exact Mass: 453.15
• IUPAC Name: 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc2c(F)cc(F)cc2s1.Cl
• InChI: InChI=1S/C22H25F2N3OS.ClH/c1-22(2,3)15-8-6-14(7-9-15)20(28)27(11-10-26(4)5)21-25-19-17(24)12-16(23)13-18(19)29-21;/h6-9,12-13H,10-11H2,1-5H3;1H
• InChIKey: WMUCOQQKYTZFRT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.99
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The IUPAC name of 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride (CID 16808525) is 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride.

What is the SMILES notation for 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The canonical SMILES for 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nc2c(F)cc(F)cc2s1.Cl.

What is the InChIKey of 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

The InChIKey is WMUCOQQKYTZFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3OS.ClH/c1-22(2,3)15-8-6-14(7-9-15)20(28)27(11-10-26(4)5)21-25-19-17(24)12-16(23)13-18(19)29-21;/h6-9,12-13H,10-11H2,1-5H3;1H.

What are the key properties of 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride?

4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 453.99 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 16808525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).