2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride

C23H23ClF6N4O3S — CID 131718241

About 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride

2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride (PubChem CID 131718241) has the molecular formula C23H23ClF6N4O3S and a molecular weight of 584.97 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride
• PubChem CID: 131718241
• Molecular Formula: C23H23ClF6N4O3S
• Molecular Weight: 584.97 g/mol
• Exact Mass: 584.11
• IUPAC Name: 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride
• SMILES: COc1ccc(N2CCN(CCc3cc(OC(F)(F)F)cc4sc(NC(=O)C(F)(F)F)nc34)CC2)cc1.Cl
• InChI: InChI=1S/C23H22F6N4O3S.ClH/c1-35-16-4-2-15(3-5-16)33-10-8-32(9-11-33)7-6-14-12-17(36-23(27,28)29)13-18-19(14)30-21(37-18)31-20(34)22(24,25)26;/h2-5,12-13H,6-11H2,1H3,(H,30,31,34);1H
• InChIKey: LGLGWOGPXCAFSX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride?

The IUPAC name of 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride (CID 131718241) is 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride.

What is the SMILES notation for 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride?

The canonical SMILES for 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride is COc1ccc(N2CCN(CCc3cc(OC(F)(F)F)cc4sc(NC(=O)C(F)(F)F)nc34)CC2)cc1.Cl.

What is the InChIKey of 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride?

The InChIKey is LGLGWOGPXCAFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O3S.ClH/c1-35-16-4-2-15(3-5-16)33-10-8-32(9-11-33)7-6-14-12-17(36-23(27,28)29)13-18-19(14)30-21(37-18)31-20(34)22(24,25)26;/h2-5,12-13H,6-11H2,1H3,(H,30,31,34);1H.

What are the key properties of 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride?

2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride has a molecular weight of 584.97 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 131718241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).