N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide

C25H28F3N5O3S — CID 88870278

About N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide

N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (PubChem CID 88870278) has the molecular formula C25H28F3N5O3S and a molecular weight of 535.59 g/mol. Its IUPAC name is N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
• PubChem CID: 88870278
• Molecular Formula: C25H28F3N5O3S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.19
• IUPAC Name: N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide
• SMILES: COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C)CC2)ccc1/C(N)=N/O
• InChI: InChI=1S/C25H28F3N5O3S/c1-32-9-11-33(12-10-32)14-20-22(15-36-18-7-8-19(23(29)31-34)21(13-18)35-2)37-24(30-20)16-3-5-17(6-4-16)25(26,27)28/h3-8,13,34H,9-12,14-15H2,1-2H3,(H2,29,31)
• InChIKey: CGBMCVHLXCISSO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 96.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide?

The IUPAC name of N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide (CID 88870278) is N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide.

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

The canonical SMILES for N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C)CC2)ccc1/C(N)=N/O.

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

The InChIKey is CGBMCVHLXCISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-32-9-11-33(12-10-32)14-20-22(15-36-18-7-8-19(23(29)31-34)21(13-18)35-2)37-24(30-20)16-3-5-17(6-4-16)25(26,27)28/h3-8,13,34H,9-12,14-15H2,1-2H3,(H2,29,31).

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

N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide has a molecular weight of 535.59 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-2-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 88870278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).