3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide

C22H26F3N5O4S — CID 135430813

About 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide

3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide (PubChem CID 135430813) has the molecular formula C22H26F3N5O4S and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
• PubChem CID: 135430813
• Molecular Formula: C22H26F3N5O4S
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide
• SMILES: Cc1ccc([C@H](NC2=NS(=O)N=C2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)o1
• InChI: InChI=1S/C22H26F3N5O4S/c1-11-7-10-14(34-11)17(21(2,3)4)27-19-18(28-35(33)29-19)26-13-9-8-12(22(23,24)25)15(16(13)31)20(32)30(5)6/h7-10,17,31H,1-6H3,(H,26,28)(H,27,29)/t17-,35?/m0/s1
• InChIKey: IGYDRULUCJVLLM-VCXWBMQSSA-N
• XLogP: 4.19
• TPSA: 119.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide?

The IUPAC name of 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide (CID 135430813) is 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide is Cc1ccc([C@H](NC2=NS(=O)N=C2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)C(C)(C)C)o1.

What is the InChIKey of 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide?

The InChIKey is IGYDRULUCJVLLM-VCXWBMQSSA-N. The full InChI is InChI=1S/C22H26F3N5O4S/c1-11-7-10-14(34-11)17(21(2,3)4)27-19-18(28-35(33)29-19)26-13-9-8-12(22(23,24)25)15(16(13)31)20(32)30(5)6/h7-10,17,31H,1-6H3,(H,26,28)(H,27,29)/t17-,35?/m0/s1.

What are the key properties of 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide?

3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide has a molecular weight of 513.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethyl-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 135430813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).