N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C23H22F3N7O2S — CID 44580373

About N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 44580373) has the molecular formula C23H22F3N7O2S and a molecular weight of 517.54 g/mol. Its IUPAC name is N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 44580373
• Molecular Formula: C23H22F3N7O2S
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.15
• IUPAC Name: N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NCCN(C)C)ncn3)cccc2s1
• InChI: InChI=1S/C23H22F3N7O2S/c1-13(34)30-22-32-20-16(5-4-6-17(20)36-22)35-19-11-15(28-12-29-19)14-7-8-18(23(24,25)26)31-21(14)27-9-10-33(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,27,31)(H,30,32,34)
• InChIKey: HFWRMSCKUYGCLW-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 44580373) is N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

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

The canonical SMILES for N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)nc4NCCN(C)C)ncn3)cccc2s1.

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

The InChIKey is HFWRMSCKUYGCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2S/c1-13(34)30-22-32-20-16(5-4-6-17(20)36-22)35-19-11-15(28-12-29-19)14-7-8-18(23(24,25)26)31-21(14)27-9-10-33(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,27,31)(H,30,32,34).

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

N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 517.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[2-[2-(dimethylamino)ethylamino]-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 44580373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).