5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol

C26H31F6N3O3S — CID 143222465

About 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol (PubChem CID 143222465) has the molecular formula C26H31F6N3O3S and a molecular weight of 579.61 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol.

Molecular Properties

• Compound Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol
• PubChem CID: 143222465
• Molecular Formula: C26H31F6N3O3S
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.20
• IUPAC Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol
• SMILES: CO.COc1cc(CC2CN=C(N3CCN(C)CC3)S2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H27F6N3O2S.CH4O/c1-33-7-9-34(10-8-33)23-32-14-19(37-23)11-16-3-6-21(22(12-16)35-2)36-15-17-4-5-18(24(26,27)28)13-20(17)25(29,30)31;1-2/h3-6,12-13,19H,7-11,14-15H2,1-2H3;2H,1H3
• InChIKey: SNUCYAIGCAUUJW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 57.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol?

The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol (CID 143222465) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol.

What is the SMILES notation for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol?

The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol is CO.COc1cc(CC2CN=C(N3CCN(C)CC3)S2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol?

The InChIKey is SNUCYAIGCAUUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O2S.CH4O/c1-33-7-9-34(10-8-33)23-32-14-19(37-23)11-16-3-6-21(22(12-16)35-2)36-15-17-4-5-18(24(26,27)28)13-20(17)25(29,30)31;1-2/h3-6,12-13,19H,7-11,14-15H2,1-2H3;2H,1H3.

What are the key properties of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol?

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol has a molecular weight of 579.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazole;methanol is sourced from PubChem (CID 143222465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).