(5E)-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 69013699

IUPAC(5E)-5-[[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)S/C1=C/c1cccc(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/b22-15+
InChIKeyJSWQWYXKDMAHON-PXLXIMEGSA-N
MW596.10 g/mol
LogP5.50
Rot. Bonds3

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

(5E)-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 69013699) has the molecular formula C27H25ClF3N3O3S2 and a molecular weight of 596.10 g/mol. Its IUPAC name is (5E)-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 Name(5E)-5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
PubChem CID69013699
Molecular FormulaC27H25ClF3N3O3S2
Molecular Weight596.10 g/mol
Exact Mass595.10
IUPAC Name(5E)-5-[[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)S/C1=C/c1cccc(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/b22-15+
InChIKeyJSWQWYXKDMAHON-PXLXIMEGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-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 (5E)-5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one (CID 69013699) is (5E)-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 (5E)-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 (5E)-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)S/C1=C/c1cccc(C(=O)N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of (5E)-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-PXLXIMEGSA-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/b22-15+.
What are the key properties of (5E)-5-[[3-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
(5E)-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 (5E)-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 69013699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).