6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one

C20H20F3N3OS — CID 10645076

About 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one

6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 10645076) has the molecular formula C20H20F3N3OS and a molecular weight of 407.46 g/mol. Its IUPAC name is 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
• PubChem CID: 10645076
• Molecular Formula: C20H20F3N3OS
• Molecular Weight: 407.46 g/mol
• Exact Mass: 407.13
• IUPAC Name: 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
• SMILES: O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
• InChI: InChI=1S/C20H20F3N3OS/c21-20(22,23)15-2-1-3-16(13-15)26-10-8-25(9-11-26)7-6-14-4-5-17-18(12-14)28-19(27)24-17/h1-5,12-13H,6-11H2,(H,24,27)
• InChIKey: DZKFKYARPPSLED-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one (CID 10645076) is 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1.

What is the InChIKey of 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?

The InChIKey is DZKFKYARPPSLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3OS/c21-20(22,23)15-2-1-3-16(13-15)26-10-8-25(9-11-26)7-6-14-4-5-17-18(12-14)28-19(27)24-17/h1-5,12-13H,6-11H2,(H,24,27).

What are the key properties of 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one?

6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 407.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10645076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).