(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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C119H127N23O14S7 — CID 158804288

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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 158804288) has the molecular formula C119H127N23O14S7 and a molecular weight of 2327.94 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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 158804288
• Molecular Formula: C119H127N23O14S7
• Molecular Weight: 2327.94 g/mol
• Exact Mass: 2325.80
• 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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: CNC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.NCCNc1nccc(/C=C2\SC(=O)CC2=O)n1.Nc1cccc(CCc2nccc(/C=C3\SC(=O)CC3=O)n2)c1.O=C1CC(=O)/C(=C/c2ccnc(CC3CNCC(c4ccccc4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CCC3CCCCC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCCCC3c3ccccc3)n2)S1.O=C1NC(=O)/C(=C/c2cccc(N3CCCC4NCCCC43)n2)S1
• InChI: InChI=1S/2C21H21N3O2S.C17H20N4O2S.C17H15N3O2S.C17H20N2O2S.C15H18N4O2S.C11H12N4O2S/c25-18-13-20(26)27-19(18)12-15-10-11-22-21(23-15)24-17-9-5-4-8-16(17)14-6-2-1-3-7-14;25-18-11-21(26)27-19(18)10-17-6-7-23-20(24-17)9-14-8-16(13-22-12-14)15-4-2-1-3-5-15;22-16-14(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;18-12-3-1-2-11(8-12)4-5-16-19-7-6-13(20-16)9-15-14(21)10-17(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;1-16-11-3-2-6-19(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/h1-3,6-7,10-12,16-17H,4-5,8-9,13H2,(H,22,23,24);1-7,10,14,16,22H,8-9,11-13H2;1,4,7,10,12-13,18H,2-3,5-6,8-9H2,(H,20,22,23);1-3,6-9H,4-5,10,18H2;8-10,12H,1-7,11H2;4-5,7,11,16H,2-3,6,8-9H2,1H3;1,3,5H,2,4,6,12H2,(H,13,14,15)/b19-12-;19-10-;14-10-;15-9-;15-10-;13-7-;9-5-
• InChIKey: ITWIPUMGSOATAJ-ROBHEMFUSA-N
• XLogP: 16.94
• TPSA: 537.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 25
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2327.94
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 158804288) 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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CNC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.NCCNc1nccc(/C=C2\SC(=O)CC2=O)n1.Nc1cccc(CCc2nccc(/C=C3\SC(=O)CC3=O)n2)c1.O=C1CC(=O)/C(=C/c2ccnc(CC3CNCC(c4ccccc4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CCC3CCCCC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NC3CCCCC3c3ccccc3)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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is ITWIPUMGSOATAJ-ROBHEMFUSA-N. The full InChI is InChI=1S/2C21H21N3O2S.C17H20N4O2S.C17H15N3O2S.C17H20N2O2S.C15H18N4O2S.C11H12N4O2S/c25-18-13-20(26)27-19(18)12-15-10-11-22-21(23-15)24-17-9-5-4-8-16(17)14-6-2-1-3-7-14;25-18-11-21(26)27-19(18)10-17-6-7-23-20(24-17)9-14-8-16(13-22-12-14)15-4-2-1-3-5-15;22-16-14(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;18-12-3-1-2-11(8-12)4-5-16-19-7-6-13(20-16)9-15-14(21)10-17(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;1-16-11-3-2-6-19(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/h1-3,6-7,10-12,16-17H,4-5,8-9,13H2,(H,22,23,24);1-7,10,14,16,22H,8-9,11-13H2;1,4,7,10,12-13,18H,2-3,5-6,8-9H2,(H,20,22,23);1-3,6-9H,4-5,10,18H2;8-10,12H,1-7,11H2;4-5,7,11,16H,2-3,6,8-9H2,1H3;1,3,5H,2,4,6,12H2,(H,13,14,15)/b19-12-;19-10-;14-10-;15-9-;15-10-;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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2327.94 g/mol, XLogP of 16.94, 25 rotatable bonds, 8 hydrogen bond donors, and 43 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-(3-aminophenyl)ethyl]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-[(2-phenylcyclohexyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(5-phenylpiperidin-3-yl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 158804288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).