2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide

C18H18F3N5O2S — CID 91611849

About 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide

2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (PubChem CID 91611849) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
• PubChem CID: 91611849
• Molecular Formula: C18H18F3N5O2S
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.11
• IUPAC Name: 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
• SMILES: CN(C)CCOc1ccc2nc(C(C(N)=O)c3nccc(C(F)(F)F)n3)sc2c1
• InChI: InChI=1S/C18H18F3N5O2S/c1-26(2)7-8-28-10-3-4-11-12(9-10)29-17(24-11)14(15(22)27)16-23-6-5-13(25-16)18(19,20)21/h3-6,9,14H,7-8H2,1-2H3,(H2,22,27)
• InChIKey: ZFEFZUWQCIDQPH-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?

The IUPAC name of 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (CID 91611849) is 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.

What is the SMILES notation for 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?

The canonical SMILES for 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is CN(C)CCOc1ccc2nc(C(C(N)=O)c3nccc(C(F)(F)F)n3)sc2c1.

What is the InChIKey of 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?

The InChIKey is ZFEFZUWQCIDQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-26(2)7-8-28-10-3-4-11-12(9-10)29-17(24-11)14(15(22)27)16-23-6-5-13(25-16)18(19,20)21/h3-6,9,14H,7-8H2,1-2H3,(H2,22,27).

What are the key properties of 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?

2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide has a molecular weight of 425.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 91611849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).