5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one

C27H25ClF3N3O3S2 — CID 69013701

IUPAC5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCSCC2)SC1=Cc1cccc(C(=O)N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H25ClF3N3O3S2/c28-21-5-4-19(16-20(21)27(29,30)31)26(37)6-8-33(9-7-26)24(36)18-3-1-2-17(14-18)15-22-23(35)32-25(39-22)34-10-12-38-13-11-34/h1-5,14-16,37H,6-13H2
InChIKeyJSWQWYXKDMAHON-UHFFFAOYSA-N
MW596.10 g/mol
LogP5.50
Rot. Bonds3

About 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one

5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one (PubChem CID 69013701) has the molecular formula C27H25ClF3N3O3S2 and a molecular weight of 596.10 g/mol. Its IUPAC name is 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
PubChem CID69013701
Molecular FormulaC27H25ClF3N3O3S2
Molecular Weight596.10 g/mol
Exact Mass595.10
IUPAC Name5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCSCC2)SC1=Cc1cccc(C(=O)N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C27H25ClF3N3O3S2/c28-21-5-4-19(16-20(21)27(29,30)31)26(37)6-8-33(9-7-26)24(36)18-3-1-2-17(14-18)15-22-23(35)32-25(39-22)34-10-12-38-13-11-34/h1-5,14-16,37H,6-13H2
InChIKeyJSWQWYXKDMAHON-UHFFFAOYSA-N
XLogP5.50
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.10
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one (CID 69013701) is 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCSCC2)SC1=Cc1cccc(C(=O)N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is JSWQWYXKDMAHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O3S2/c28-21-5-4-19(16-20(21)27(29,30)31)26(37)6-8-33(9-7-26)24(36)18-3-1-2-17(14-18)15-22-23(35)32-25(39-22)34-10-12-38-13-11-34/h1-5,14-16,37H,6-13H2.
What are the key properties of 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 596.10 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 69013701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).