5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C105H122N28O16S6 — CID 159547683

About 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159547683) has the molecular formula C105H122N28O16S6 and a molecular weight of 2224.71 g/mol. Its IUPAC name is 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159547683
• Molecular Formula: C105H122N28O16S6
• Molecular Weight: 2224.71 g/mol
• Exact Mass: 2222.79
• IUPAC Name: 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CN1C(=O)SC(=Cc2ccnc(N3CCC(CC(=O)OC(C)(C)C)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCC(N)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCCC(CCC(=O)OC(C)(C)C)C3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCN(c4ccncc4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCc4ccccc4C3)n2)C1=O.CN1CCN(c2nccc(C=C3SC(=O)N(C)C3=O)n2)CC1
• InChI: InChI=1S/C21H28N4O4S.C20H26N4O4S.C18H18N6O2S.C18H16N4O2S.2C14H17N5O2S/c1-21(2,3)29-17(26)8-7-14-6-5-11-25(13-14)19-22-10-9-15(23-19)12-16-18(27)24(4)20(28)30-16;1-20(2,3)28-16(25)11-13-6-9-24(10-7-13)18-21-8-5-14(22-18)12-15-17(26)23(4)19(27)29-15;1-22-16(25)15(27-18(22)26)12-13-2-7-20-17(21-13)24-10-8-23(9-11-24)14-3-5-19-6-4-14;1-21-16(23)15(25-18(21)24)10-14-6-8-19-17(20-14)22-9-7-12-4-2-3-5-13(12)11-22;1-18-12(20)11(22-14(18)21)8-10-2-5-16-13(17-10)19-6-3-9(15)4-7-19;1-17-5-7-19(8-6-17)13-15-4-3-10(16-13)9-11-12(20)18(2)14(21)22-11/h9-10,12,14H,5-8,11,13H2,1-4H3;5,8,12-13H,6-7,9-11H2,1-4H3;2-7,12H,8-11H2,1H3;2-6,8,10H,7,9,11H2,1H3;2,5,8-9H,3-4,6-7,15H2,1H3;3-4,9H,5-8H2,1-2H3
• InChIKey: MEZSKKKDPLSFNQ-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 496.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 44
• Rotatable Bonds: 18
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.71
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159547683) is 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1C(=O)SC(=Cc2ccnc(N3CCC(CC(=O)OC(C)(C)C)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCC(N)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCCC(CCC(=O)OC(C)(C)C)C3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCN(c4ccncc4)CC3)n2)C1=O.CN1C(=O)SC(=Cc2ccnc(N3CCc4ccccc4C3)n2)C1=O.CN1CCN(c2nccc(C=C3SC(=O)N(C)C3=O)n2)CC1.

What is the InChIKey of 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MEZSKKKDPLSFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S.C20H26N4O4S.C18H18N6O2S.C18H16N4O2S.2C14H17N5O2S/c1-21(2,3)29-17(26)8-7-14-6-5-11-25(13-14)19-22-10-9-15(23-19)12-16-18(27)24(4)20(28)30-16;1-20(2,3)28-16(25)11-13-6-9-24(10-7-13)18-21-8-5-14(22-18)12-15-17(26)23(4)19(27)29-15;1-22-16(25)15(27-18(22)26)12-13-2-7-20-17(21-13)24-10-8-23(9-11-24)14-3-5-19-6-4-14;1-21-16(23)15(25-18(21)24)10-14-6-8-19-17(20-14)22-9-7-12-4-2-3-5-13(12)11-22;1-18-12(20)11(22-14(18)21)8-10-2-5-16-13(17-10)19-6-3-9(15)4-7-19;1-17-5-7-19(8-6-17)13-15-4-3-10(16-13)9-11-12(20)18(2)14(21)22-11/h9-10,12,14H,5-8,11,13H2,1-4H3;5,8,12-13H,6-7,9-11H2,1-4H3;2-7,12H,8-11H2,1H3;2-6,8,10H,7,9,11H2,1H3;2,5,8-9H,3-4,6-7,15H2,1H3;3-4,9H,5-8H2,1-2H3.

What are the key properties of 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 2224.71 g/mol, XLogP of 13.11, 18 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;tert-butyl 2-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]acetate;tert-butyl 3-[1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]propanoate;5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;3-methyl-5-[[2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159547683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).