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

C21H24N6O2S — CID 77144844

IUPAC5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)nc1
InChIInChI=1S/C21H24N6O2S/c1-14-2-3-17(24-11-14)13-22-12-15-5-8-27(9-6-15)20-23-7-4-16(25-20)10-18-19(28)26-21(29)30-18/h2-4,7,10-11,15,22H,5-6,8-9,12-13H2,1H3,(H,26,28,29)
InChIKeyLSFOSPIEVCMHGP-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.51
Rot. Bonds6

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

5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 77144844) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID77144844
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)nc1
InChIInChI=1S/C21H24N6O2S/c1-14-2-3-17(24-11-14)13-22-12-15-5-8-27(9-6-15)20-23-7-4-16(25-20)10-18-19(28)26-21(29)30-18/h2-4,7,10-11,15,22H,5-6,8-9,12-13H2,1H3,(H,26,28,29)
InChIKeyLSFOSPIEVCMHGP-UHFFFAOYSA-N
XLogP2.51
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 66571662
5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145004
(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
(5E)-5-[[2-[4-[[(5-pyrrolidin-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077755
(5E)-5-[[2-[4-[[(2-methylsulfanylpyrimidin-4-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077618
5-[[2-[4-[(pyridin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123145394
5-[[2-[4-[[[6-[6-(dimethylamino)-3-pyridinyl]-4-methyl-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154062239
(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
(5E)-5-[[2-[4-[[(6-fluoroquinolin-2-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310737
2-[6-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-4-fluoro-2-pyridinyl]-4-methylbenzoic acid
CID 130363951
(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310688

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 77144844) is 5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(CNCC2CCN(c3nccc(C=C4SC(=O)NC4=O)n3)CC2)nc1.
What is the InChIKey of 5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LSFOSPIEVCMHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-14-2-3-17(24-11-14)13-22-12-15-5-8-27(9-6-15)20-23-7-4-16(25-20)10-18-19(28)26-21(29)30-18/h2-4,7,10-11,15,22H,5-6,8-9,12-13H2,1H3,(H,26,28,29).
What are the key properties of 5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 424.53 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 77144844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).