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

C25H27F3N4O4S — CID 88870293

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

N'-hydroxy-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide (PubChem CID 88870293) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is N'-hydroxy-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide
• PubChem CID: 88870293
• Molecular Formula: C25H27F3N4O4S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.17
• IUPAC Name: N'-hydroxy-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide
• SMILES: COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(O)CC2)ccc1/C(N)=N/O
• InChI: InChI=1S/C25H27F3N4O4S/c1-35-21-12-18(6-7-19(21)23(29)31-34)36-14-22-20(13-32-10-8-17(33)9-11-32)30-24(37-22)15-2-4-16(5-3-15)25(26,27)28/h2-7,12,17,33-34H,8-11,13-14H2,1H3,(H2,29,31)
• InChIKey: WJXNVSRUXKTWBZ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 113.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
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-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide?

The IUPAC name of N'-hydroxy-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide (CID 88870293) is N'-hydroxy-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide.

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

The canonical SMILES for N'-hydroxy-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide is COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(O)CC2)ccc1/C(N)=N/O.

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

The InChIKey is WJXNVSRUXKTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-35-21-12-18(6-7-19(21)23(29)31-34)36-14-22-20(13-32-10-8-17(33)9-11-32)30-24(37-22)15-2-4-16(5-3-15)25(26,27)28/h2-7,12,17,33-34H,8-11,13-14H2,1H3,(H2,29,31).

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

N'-hydroxy-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide has a molecular weight of 536.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[[4-[(4-hydroxypiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 88870293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).