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

C22H23F3N4O2S — CID 44896169

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

N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 44896169) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 44896169
• Molecular Formula: C22H23F3N4O2S
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.15
• IUPAC Name: N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc2nc(N3CCN(CCNC(=O)c4cccc(C(F)(F)F)c4)CC3)sc2c1
• InChI: InChI=1S/C22H23F3N4O2S/c1-31-17-5-6-18-19(14-17)32-21(27-18)29-11-9-28(10-12-29)8-7-26-20(30)15-3-2-4-16(13-15)22(23,24)25/h2-6,13-14H,7-12H2,1H3,(H,26,30)
• InChIKey: UVALLOZDYWEGMZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 44896169) is N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is COc1ccc2nc(N3CCN(CCNC(=O)c4cccc(C(F)(F)F)c4)CC3)sc2c1.

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

The InChIKey is UVALLOZDYWEGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-31-17-5-6-18-19(14-17)32-21(27-18)29-11-9-28(10-12-29)8-7-26-20(30)15-3-2-4-16(13-15)22(23,24)25/h2-6,13-14H,7-12H2,1H3,(H,26,30).

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

N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 464.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44896169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).