N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

C19H19F3N6O2S — CID 16748580

About N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide

N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 16748580) has the molecular formula C19H19F3N6O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 16748580
• Molecular Formula: C19H19F3N6O2S
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.12
• IUPAC Name: N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(F)(F)F)CC4)ncn3)cccc2s1
• InChI: InChI=1S/C19H19F3N6O2S/c1-12(29)25-18-26-17-13(3-2-4-14(17)31-18)30-16-9-15(23-11-24-16)28-7-5-27(6-8-28)10-19(20,21)22/h2-4,9,11H,5-8,10H2,1H3,(H,25,26,29)
• InChIKey: VGGWAAGNENKOKJ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 16748580) is N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.

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

The canonical SMILES for N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(F)(F)F)CC4)ncn3)cccc2s1.

What is the InChIKey of N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is VGGWAAGNENKOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O2S/c1-12(29)25-18-26-17-13(3-2-4-14(17)31-18)30-16-9-15(23-11-24-16)28-7-5-27(6-8-28)10-19(20,21)22/h2-4,9,11H,5-8,10H2,1H3,(H,25,26,29).

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

N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 452.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 16748580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).