2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide

C21H24F3N5O3S — CID 142883420

About 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide

2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide (PubChem CID 142883420) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide
• PubChem CID: 142883420
• Molecular Formula: C21H24F3N5O3S
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.16
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide
• SMILES: CC(C)C1=CCOC(CNc2nsnc2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)=C1
• InChI: InChI=1S/C21H24F3N5O3S/c1-11(2)12-7-8-32-13(9-12)10-25-18-19(28-33-27-18)26-15-6-5-14(21(22,23)24)16(17(15)30)20(31)29(3)4/h5-7,9,11,30H,8,10H2,1-4H3,(H,25,27)(H,26,28)
• InChIKey: YFZSPJSTZOIYHA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide (CID 142883420) is 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide is CC(C)C1=CCOC(CNc2nsnc2Nc2ccc(C(F)(F)F)c(C(=O)N(C)C)c2O)=C1.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide?

The InChIKey is YFZSPJSTZOIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c1-11(2)12-7-8-32-13(9-12)10-25-18-19(28-33-27-18)26-15-6-5-14(21(22,23)24)16(17(15)30)20(31)29(3)4/h5-7,9,11,30H,8,10H2,1-4H3,(H,25,27)(H,26,28).

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide?

2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide has a molecular weight of 483.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[4-[(4-propan-2-yl-2H-pyran-6-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 142883420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).