2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide

C21H22F3N5O3S — CID 173478784

About 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide

2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide (PubChem CID 173478784) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
• PubChem CID: 173478784
• Molecular Formula: C21H22F3N5O3S
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.14
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
• SMILES: CC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccccc1
• InChI: InChI=1S/C21H22F3N5O3S/c1-4-14(12-8-6-5-7-9-12)25-18-19(28-33(32)27-18)26-15-11-10-13(21(22,23)24)16(17(15)30)20(31)29(2)3/h5-11,14,30H,4H2,1-3H3,(H,25,27)(H,26,28)/t14-,33?/m1/s1
• InChIKey: CRARPOXVLNEOJR-PXYRPBPISA-N
• XLogP: 4.36
• TPSA: 116.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide (CID 173478784) is 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide is CC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1ccc(C(F)(F)F)c(C(=O)N(C)C)c1O)c1ccccc1.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide?

The InChIKey is CRARPOXVLNEOJR-PXYRPBPISA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-4-14(12-8-6-5-7-9-12)25-18-19(28-33(32)27-18)26-15-11-10-13(21(22,23)24)16(17(15)30)20(31)29(2)3/h5-11,14,30H,4H2,1-3H3,(H,25,27)(H,26,28)/t14-,33?/m1/s1.

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

2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide has a molecular weight of 481.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 173478784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).