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

C19H22ClF3N4O2S — CID 59295431

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

2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (PubChem CID 59295431) has the molecular formula C19H22ClF3N4O2S and a molecular weight of 462.93 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
• PubChem CID: 59295431
• Molecular Formula: C19H22ClF3N4O2S
• Molecular Weight: 462.93 g/mol
• Exact Mass: 462.11
• IUPAC Name: 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
• SMILES: Cc1nc(C2CCN(CC(F)(F)F)CC2)sc1COc1ccc(/C(N)=N/O)c(Cl)c1
• InChI: InChI=1S/C19H22ClF3N4O2S/c1-11-16(9-29-13-2-3-14(15(20)8-13)17(24)26-28)30-18(25-11)12-4-6-27(7-5-12)10-19(21,22)23/h2-3,8,12,28H,4-7,9-10H2,1H3,(H2,24,26)
• InChIKey: LBDLAUGHINUHFR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 83.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.93
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The IUPAC name of 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (CID 59295431) is 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The canonical SMILES for 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is Cc1nc(C2CCN(CC(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-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The InChIKey is LBDLAUGHINUHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O2S/c1-11-16(9-29-13-2-3-14(15(20)8-13)17(24)26-28)30-18(25-11)12-4-6-27(7-5-12)10-19(21,22)23/h2-3,8,12,28H,4-7,9-10H2,1H3,(H2,24,26).

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

2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide has a molecular weight of 462.93 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N'-hydroxy-4-[[4-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 59295431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).