(5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C109H131N25O14S7 — CID 158823878

About (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 158823878) has the molecular formula C109H131N25O14S7 and a molecular weight of 2239.88 g/mol. Its IUPAC name is (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 158823878
• Molecular Formula: C109H131N25O14S7
• Molecular Weight: 2239.88 g/mol
• Exact Mass: 2237.84
• IUPAC Name: (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: CCCC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.CN(CC1CCCNC1)c1nccc(/C=C2\SC(=O)CC2=O)n1.CN(CC1CCNCC1)c1nccc(/C=C2\SC(=O)CC2=O)n1.CNC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.NCCNc1nccc(/C=C2\SC(=O)CC2=O)n1.O=C1CC(=O)/C(=C/c2ccnc(CCC3CCCCC3)n2)S1.O=C1NC(=O)/C(=C/c2cccc(N3CCCC4NCCCC43)n2)S1
• InChI: InChI=1S/C17H20N4O2S.C17H21N3O2S.C17H20N2O2S.2C16H20N4O2S.C15H18N4O2S.C11H12N4O2S/c22-16-14(24-17(23)20-16)10-11-4-1-7-15(19-11)21-9-3-5-12-13(21)6-2-8-18-12;1-2-4-12-5-3-8-20(11-12)17-18-7-6-13(19-17)9-15-14(21)10-16(22)23-15;20-14-11-17(21)22-15(14)10-13-8-9-18-16(19-13)7-6-12-4-2-1-3-5-12;1-20(10-11-2-5-17-6-3-11)16-18-7-4-12(19-16)8-14-13(21)9-15(22)23-14;1-20(10-11-3-2-5-17-9-11)16-18-6-4-12(19-16)7-14-13(21)8-15(22)23-14;1-16-11-3-2-6-19(9-11)15-17-5-4-10(18-15)7-13-12(20)8-14(21)22-13;12-2-4-14-11-13-3-1-7(15-11)5-9-8(16)6-10(17)18-9/h1,4,7,10,12-13,18H,2-3,5-6,8-9H2,(H,20,22,23);6-7,9,12H,2-5,8,10-11H2,1H3;8-10,12H,1-7,11H2;4,7-8,11,17H,2-3,5-6,9-10H2,1H3;4,6-7,11,17H,2-3,5,8-10H2,1H3;4-5,7,11,16H,2-3,6,8-9H2,1H3;1,3,5H,2,4,6,12H2,(H,13,14,15)/b14-10-;15-9-;15-10-;14-8-;14-7-;13-7-;9-5-
• InChIKey: IWFBAPJHXFVVAA-IOOAPZPASA-N
• XLogP: 13.39
• TPSA: 520.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2239.88
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 158823878) is (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CCCC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.CN(CC1CCCNC1)c1nccc(/C=C2\SC(=O)CC2=O)n1.CN(CC1CCNCC1)c1nccc(/C=C2\SC(=O)CC2=O)n1.CNC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.NCCNc1nccc(/C=C2\SC(=O)CC2=O)n1.O=C1CC(=O)/C(=C/c2ccnc(CCC3CCCCC3)n2)S1.O=C1NC(=O)/C(=C/c2cccc(N3CCCC4NCCCC43)n2)S1.

What is the InChIKey of (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is IWFBAPJHXFVVAA-IOOAPZPASA-N. The full InChI is InChI=1S/C17H20N4O2S.C17H21N3O2S.C17H20N2O2S.2C16H20N4O2S.C15H18N4O2S.C11H12N4O2S/c22-16-14(24-17(23)20-16)10-11-4-1-7-15(19-11)21-9-3-5-12-13(21)6-2-8-18-12;1-2-4-12-5-3-8-20(11-12)17-18-7-6-13(19-17)9-15-14(21)10-16(22)23-15;20-14-11-17(21)22-15(14)10-13-8-9-18-16(19-13)7-6-12-4-2-1-3-5-12;1-20(10-11-2-5-17-6-3-11)16-18-7-4-12(19-16)8-14-13(21)9-15(22)23-14;1-20(10-11-3-2-5-17-9-11)16-18-6-4-12(19-16)7-14-13(21)8-15(22)23-14;1-16-11-3-2-6-19(9-11)15-17-5-4-10(18-15)7-13-12(20)8-14(21)22-13;12-2-4-14-11-13-3-1-7(15-11)5-9-8(16)6-10(17)18-9/h1,4,7,10,12-13,18H,2-3,5-6,8-9H2,(H,20,22,23);6-7,9,12H,2-5,8,10-11H2,1H3;8-10,12H,1-7,11H2;4,7-8,11,17H,2-3,5-6,9-10H2,1H3;4,6-7,11,17H,2-3,5,8-10H2,1H3;4-5,7,11,16H,2-3,6,8-9H2,1H3;1,3,5H,2,4,6,12H2,(H,13,14,15)/b14-10-;15-9-;15-10-;14-8-;14-7-;13-7-;9-5-.

What are the key properties of (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2239.88 g/mol, XLogP of 13.39, 25 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[6-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(2-aminoethylamino)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(2-cyclohexylethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-3-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[methyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(3-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 158823878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).