2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C36H37FN2O5S — CID 164623428

About 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 164623428) has the molecular formula C36H37FN2O5S and a molecular weight of 628.77 g/mol. Its IUPAC name is 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 164623428
• Molecular Formula: C36H37FN2O5S
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.24
• IUPAC Name: 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: Cc1ccccc1-c1cccc(COc2ccc(CNC(CO)(CO)CO)c(OCc3nc(-c4ccc(F)cc4)cs3)c2)c1C
• InChI: InChI=1S/C36H37FN2O5S/c1-24-6-3-4-8-31(24)32-9-5-7-28(25(32)2)18-43-30-15-12-27(17-38-36(21-40,22-41)23-42)34(16-30)44-19-35-39-33(20-45-35)26-10-13-29(37)14-11-26/h3-16,20,38,40-42H,17-19,21-23H2,1-2H3
• InChIKey: OUCNKZPFSQYMCZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 104.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 164623428) is 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is Cc1ccccc1-c1cccc(COc2ccc(CNC(CO)(CO)CO)c(OCc3nc(-c4ccc(F)cc4)cs3)c2)c1C.

What is the InChIKey of 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is OUCNKZPFSQYMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN2O5S/c1-24-6-3-4-8-31(24)32-9-5-7-28(25(32)2)18-43-30-15-12-27(17-38-36(21-40,22-41)23-42)34(16-30)44-19-35-39-33(20-45-35)26-10-13-29(37)14-11-26/h3-16,20,38,40-42H,17-19,21-23H2,1-2H3.

What are the key properties of 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 628.77 g/mol, XLogP of 6.20, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methoxy]-4-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 164623428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).