5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H19N5O2S — CID 123960903

IUPAC5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNc1cccc(C2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)c1
InChIInChI=1S/C19H19N5O2S/c20-14-3-1-2-13(10-14)12-5-8-24(9-6-12)18-21-7-4-15(22-18)11-16-17(25)23-19(26)27-16/h1-4,7,10-12H,5-6,8-9,20H2,(H,23,25,26)
InChIKeyXXZDSQPETXNWNL-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.77
Rot. Bonds3

About 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123960903) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123960903
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESNc1cccc(C2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)c1
InChIInChI=1S/C19H19N5O2S/c20-14-3-1-2-13(10-14)12-5-8-24(9-6-12)18-21-7-4-15(22-18)11-16-17(25)23-19(26)27-16/h1-4,7,10-12H,5-6,8-9,20H2,(H,23,25,26)
InChIKeyXXZDSQPETXNWNL-UHFFFAOYSA-N
XLogP2.77
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992526
(5Z)-5-[[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312886
(5E)-5-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310791
(5Z)-5-[[2-[4-(dimethylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53252410
(5E)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310749
(5Z)-5-[[2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 53250342
(5E)-5-[[2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310677
[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 123650102
(5E)-5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077850
5-[[2-[4-[(thiophen-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144921
(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
5-[[2-[4-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123762643

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123960903) is 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Nc1cccc(C2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)c1.
What is the InChIKey of 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XXZDSQPETXNWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c20-14-3-1-2-13(10-14)12-5-8-24(9-6-12)18-21-7-4-15(22-18)11-16-17(25)23-19(26)27-16/h1-4,7,10-12H,5-6,8-9,20H2,(H,23,25,26).
What are the key properties of 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.46 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(3-aminophenyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123960903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).