2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide

C21H23F3N4O5S — CID 58597591

About 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide (PubChem CID 58597591) has the molecular formula C21H23F3N4O5S and a molecular weight of 500.50 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide
• PubChem CID: 58597591
• Molecular Formula: C21H23F3N4O5S
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.13
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide
• SMILES: CC[C@@H](NC1=C(C(F)(F)F)S(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1
• InChI: InChI=1S/C21H23F3N4O5S/c1-5-13(15-10-9-11(2)33-15)25-16-18(21(22,23)24)34(31,32)27-19(16)26-14-8-6-7-12(17(14)29)20(30)28(3)4/h6-10,13,25,29H,5H2,1-4H3,(H,26,27)/t13-/m1/s1
• InChIKey: RUTVTEWPOAVJCM-CYBMUJFWSA-N
• XLogP: 3.66
• TPSA: 124.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide (CID 58597591) is 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide is CC[C@@H](NC1=C(C(F)(F)F)S(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide?

The InChIKey is RUTVTEWPOAVJCM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23F3N4O5S/c1-5-13(15-10-9-11(2)33-15)25-16-18(21(22,23)24)34(31,32)27-19(16)26-14-8-6-7-12(17(14)29)20(30)28(3)4/h6-10,13,25,29H,5H2,1-4H3,(H,26,27)/t13-/m1/s1.

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide?

2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide has a molecular weight of 500.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-5-(trifluoromethyl)-1,2-thiazol-3-yl]amino]benzamide is sourced from PubChem (CID 58597591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).