N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide

C21H20F4N4OS — CID 44896463

About N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 44896463) has the molecular formula C21H20F4N4OS and a molecular weight of 452.48 g/mol. Its IUPAC name is N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 44896463
• Molecular Formula: C21H20F4N4OS
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.13
• IUPAC Name: N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(NCCN1CCN(c2nc3ccc(F)cc3s2)CC1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H20F4N4OS/c22-16-4-5-17-18(13-16)31-20(27-17)29-10-8-28(9-11-29)7-6-26-19(30)14-2-1-3-15(12-14)21(23,24)25/h1-5,12-13H,6-11H2,(H,26,30)
• InChIKey: FPKMRTBIXOQKTJ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 44896463) is N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is O=C(NCCN1CCN(c2nc3ccc(F)cc3s2)CC1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is FPKMRTBIXOQKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4OS/c22-16-4-5-17-18(13-16)31-20(27-17)29-10-8-28(9-11-29)7-6-26-19(30)14-2-1-3-15(12-14)21(23,24)25/h1-5,12-13H,6-11H2,(H,26,30).

What are the key properties of N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 452.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44896463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).