5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H19ClF2N4O3S — CID 91131325

IUPAC5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1noc(C2CCCN(c3c(Cl)cc(C(C)(F)F)cc3C=C3SC(=O)NC3=O)C2)n1
InChIInChI=1S/C20H19ClF2N4O3S/c1-10-24-18(30-26-10)11-4-3-5-27(9-11)16-12(7-15-17(28)25-19(29)31-15)6-13(8-14(16)21)20(2,22)23/h6-8,11H,3-5,9H2,1-2H3,(H,25,28,29)
InChIKeyOREDSOPNBAKFKK-UHFFFAOYSA-N
MW468.91 g/mol
LogP4.85
Rot. Bonds4

About 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 91131325) has the molecular formula C20H19ClF2N4O3S and a molecular weight of 468.91 g/mol. Its IUPAC name is 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID91131325
Molecular FormulaC20H19ClF2N4O3S
Molecular Weight468.91 g/mol
Exact Mass468.08
IUPAC Name5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1noc(C2CCCN(c3c(Cl)cc(C(C)(F)F)cc3C=C3SC(=O)NC3=O)C2)n1
InChIInChI=1S/C20H19ClF2N4O3S/c1-10-24-18(30-26-10)11-4-3-5-27(9-11)16-12(7-15-17(28)25-19(29)31-15)6-13(8-14(16)21)20(2,22)23/h6-8,11H,3-5,9H2,1-2H3,(H,25,28,29)
InChIKeyOREDSOPNBAKFKK-UHFFFAOYSA-N
XLogP4.85
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87386560
(5E)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262270
5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90863682
(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262385
5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081681
5-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 51966188
(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609481
5-[1-(6-chloro-7-fluoroquinolin-4-yl)piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 128558614
5-[(3R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 95307695
(1-aminocyclopentyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 119112359
(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609484
tert-butyl N-[1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-hydroxypiperidin-3-yl]carbamate
CID 140567657

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 91131325) is 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1noc(C2CCCN(c3c(Cl)cc(C(C)(F)F)cc3C=C3SC(=O)NC3=O)C2)n1.
What is the InChIKey of 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OREDSOPNBAKFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O3S/c1-10-24-18(30-26-10)11-4-3-5-27(9-11)16-12(7-15-17(28)25-19(29)31-15)6-13(8-14(16)21)20(2,22)23/h6-8,11H,3-5,9H2,1-2H3,(H,25,28,29).
What are the key properties of 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 468.91 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 91131325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).