butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane

C37H57ClF3N3O3S — CID 171074459

About butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane

butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane (PubChem CID 171074459) has the molecular formula C37H57ClF3N3O3S and a molecular weight of 716.39 g/mol. Its IUPAC name is butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane.

Molecular Properties

• Compound Name: butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane
• PubChem CID: 171074459
• Molecular Formula: C37H57ClF3N3O3S
• Molecular Weight: 716.39 g/mol
• Exact Mass: 715.38
• IUPAC Name: butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane
• SMILES: CC.CCCC.CCCCC(C)C.CCc1cc(C(F)(F)F)cc2sc(NC(=O)c3cc(Cl)cc(CN4CC(C)O[C@H](C)C4)c3O)nc12
• InChI: InChI=1S/C24H25ClF3N3O3S.C7H16.C4H10.C2H6/c1-4-14-5-16(24(26,27)28)7-19-20(14)29-23(35-19)30-22(33)18-8-17(25)6-15(21(18)32)11-31-9-12(2)34-13(3)10-31;1-4-5-6-7(2)3;1-3-4-2;1-2/h5-8,12-13,32H,4,9-11H2,1-3H3,(H,29,30,33);7H,4-6H2,1-3H3;3-4H2,1-2H3;1-2H3/t12-,13?;;;/m1.../s1
• InChIKey: QRVGDBLVIKRASH-BNKQKDQYSA-N
• XLogP: 11.76
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.39
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane?

The IUPAC name of butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane (CID 171074459) is butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane.

What is the SMILES notation for butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane?

The canonical SMILES for butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane is CC.CCCC.CCCCC(C)C.CCc1cc(C(F)(F)F)cc2sc(NC(=O)c3cc(Cl)cc(CN4CC(C)O[C@H](C)C4)c3O)nc12.

What is the InChIKey of butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane?

The InChIKey is QRVGDBLVIKRASH-BNKQKDQYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3S.C7H16.C4H10.C2H6/c1-4-14-5-16(24(26,27)28)7-19-20(14)29-23(35-19)30-22(33)18-8-17(25)6-15(21(18)32)11-31-9-12(2)34-13(3)10-31;1-4-5-6-7(2)3;1-3-4-2;1-2/h5-8,12-13,32H,4,9-11H2,1-3H3,(H,29,30,33);7H,4-6H2,1-3H3;3-4H2,1-2H3;1-2H3/t12-,13?;;;/m1.../s1.

What are the key properties of butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane?

butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane has a molecular weight of 716.39 g/mol, XLogP of 11.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butane;5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[4-ethyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-2-hydroxybenzamide;ethane;2-methylhexane is sourced from PubChem (CID 171074459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).