2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one

C23H26F3N3O2S — CID 70150398

IUPAC2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one
SMILESCN1CCN(c2ccccc2C(O)C2(c3ccc(C(F)(F)F)cc3)SCCNC2=O)CC1
InChIInChI=1S/C23H26F3N3O2S/c1-28-11-13-29(14-12-28)19-5-3-2-4-18(19)20(30)22(21(31)27-10-15-32-22)16-6-8-17(9-7-16)23(24,25)26/h2-9,20,30H,10-15H2,1H3,(H,27,31)
InChIKeyUNDFDNMAEAQMPN-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.25
Rot. Bonds4

About 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one

2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one (PubChem CID 70150398) has the molecular formula C23H26F3N3O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one.

Molecular Properties

Compound Name2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one
PubChem CID70150398
Molecular FormulaC23H26F3N3O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC Name2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one
SMILESCN1CCN(c2ccccc2C(O)C2(c3ccc(C(F)(F)F)cc3)SCCNC2=O)CC1
InChIInChI=1S/C23H26F3N3O2S/c1-28-11-13-29(14-12-28)19-5-3-2-4-18(19)20(30)22(21(31)27-10-15-32-22)16-6-8-17(9-7-16)23(24,25)26/h2-9,20,30H,10-15H2,1H3,(H,27,31)
InChIKeyUNDFDNMAEAQMPN-UHFFFAOYSA-N
XLogP3.25
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one?
The IUPAC name of 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one (CID 70150398) is 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one.
What is the SMILES notation for 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one?
The canonical SMILES for 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one is CN1CCN(c2ccccc2C(O)C2(c3ccc(C(F)(F)F)cc3)SCCNC2=O)CC1.
What is the InChIKey of 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one?
The InChIKey is UNDFDNMAEAQMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2S/c1-28-11-13-29(14-12-28)19-5-3-2-4-18(19)20(30)22(21(31)27-10-15-32-22)16-6-8-17(9-7-16)23(24,25)26/h2-9,20,30H,10-15H2,1H3,(H,27,31).
What are the key properties of 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one?
2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one has a molecular weight of 465.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]thiomorpholin-3-one is sourced from PubChem (CID 70150398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).