2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide

C18H20ClF3N4O4S2 — CID 59295425

About 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide

2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (PubChem CID 59295425) has the molecular formula C18H20ClF3N4O4S2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
• PubChem CID: 59295425
• Molecular Formula: C18H20ClF3N4O4S2
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.06
• IUPAC Name: 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
• SMILES: Cc1nc(C2CCN(S(=O)(=O)C(F)(F)F)CC2)sc1COc1ccc(/C(N)=N/O)c(Cl)c1
• InChI: InChI=1S/C18H20ClF3N4O4S2/c1-10-15(9-30-12-2-3-13(14(19)8-12)16(23)25-27)31-17(24-10)11-4-6-26(7-5-11)32(28,29)18(20,21)22/h2-3,8,11,27H,4-7,9H2,1H3,(H2,23,25)
• InChIKey: OOFHVSVJZQZGJU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 118.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The IUPAC name of 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (CID 59295425) is 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide.

What is the SMILES notation for 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The canonical SMILES for 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is Cc1nc(C2CCN(S(=O)(=O)C(F)(F)F)CC2)sc1COc1ccc(/C(N)=N/O)c(Cl)c1.

What is the InChIKey of 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The InChIKey is OOFHVSVJZQZGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O4S2/c1-10-15(9-30-12-2-3-13(14(19)8-12)16(23)25-27)31-17(24-10)11-4-6-26(7-5-11)32(28,29)18(20,21)22/h2-3,8,11,27H,4-7,9H2,1H3,(H2,23,25).

What are the key properties of 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide has a molecular weight of 512.96 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 59295425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).