(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione

C107H116ClF3N24O13S6 — CID 160800259

About (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione (PubChem CID 160800259) has the molecular formula C107H116ClF3N24O13S6 and a molecular weight of 2231.11 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione
• PubChem CID: 160800259
• Molecular Formula: C107H116ClF3N24O13S6
• Molecular Weight: 2231.11 g/mol
• Exact Mass: 2228.71
• IUPAC Name: (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CN)CC2)n1.NCC1CCN(c2nc(/C=C3\SC(=O)CC3=O)cc(C(F)(F)F)n2)CC1.O=C1CC(=O)/C(=C/c2cccc(N3CCCCC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NCCCCc3cccc(Cl)c3)n2)S1.O=C1NC(=O)/C(=C/c2cc(N3CCCCC3)nc(N3CCCCC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CCCN(Cc3ccccn3)Cc3ccccn3)n2)S1
• InChI: InChI=1S/C23H22N6O2S.C19H18ClN3O2S.C18H23N5O2S.C16H17F3N4O2S.C16H20N4O3S.C15H16N2O2S/c30-22-20(32-23(31)28-22)14-17-9-12-26-21(27-17)8-5-13-29(15-18-6-1-3-10-24-18)16-19-7-2-4-11-25-19;20-14-6-3-5-13(10-14)4-1-2-8-21-19-22-9-7-15(23-19)11-17-16(24)12-18(25)26-17;24-16-14(26-18(25)21-16)11-13-12-15(22-7-3-1-4-8-22)20-17(19-13)23-9-5-2-6-10-23;17-16(18,19)13-6-10(5-12-11(24)7-14(25)26-12)21-15(22-13)23-3-1-9(8-20)2-4-23;1-23-14-7-11(6-13-12(21)8-15(22)24-13)18-16(19-14)20-4-2-10(9-17)3-5-20;18-12-10-15(19)20-13(12)9-11-5-4-6-14(16-11)17-7-2-1-3-8-17/h1-4,6-7,9-12,14H,5,8,13,15-16H2,(H,28,30,31);3,5-7,9-11H,1-2,4,8,12H2,(H,21,22,23);11-12H,1-10H2,(H,21,24,25);5-6,9H,1-4,7-8,20H2;6-7,10H,2-5,8-9,17H2,1H3;4-6,9H,1-3,7-8,10H2/b20-14-;17-11-;14-11-;12-5-;13-6-;13-9-
• InChIKey: SCZDJXPCADOELX-AWEUCJFLSA-N
• XLogP: 16.27
• TPSA: 489.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2231.11
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione (CID 160800259) is (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione is COc1cc(/C=C2\SC(=O)CC2=O)nc(N2CCC(CN)CC2)n1.NCC1CCN(c2nc(/C=C3\SC(=O)CC3=O)cc(C(F)(F)F)n2)CC1.O=C1CC(=O)/C(=C/c2cccc(N3CCCCC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NCCCCc3cccc(Cl)c3)n2)S1.O=C1NC(=O)/C(=C/c2cc(N3CCCCC3)nc(N3CCCCC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CCCN(Cc3ccccn3)Cc3ccccn3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione?

The InChIKey is SCZDJXPCADOELX-AWEUCJFLSA-N. The full InChI is InChI=1S/C23H22N6O2S.C19H18ClN3O2S.C18H23N5O2S.C16H17F3N4O2S.C16H20N4O3S.C15H16N2O2S/c30-22-20(32-23(31)28-22)14-17-9-12-26-21(27-17)8-5-13-29(15-18-6-1-3-10-24-18)16-19-7-2-4-11-25-19;20-14-6-3-5-13(10-14)4-1-2-8-21-19-22-9-7-15(23-19)11-17-16(24)12-18(25)26-17;24-16-14(26-18(25)21-16)11-13-12-15(22-7-3-1-4-8-22)20-17(19-13)23-9-5-2-6-10-23;17-16(18,19)13-6-10(5-12-11(24)7-14(25)26-12)21-15(22-13)23-3-1-9(8-20)2-4-23;1-23-14-7-11(6-13-12(21)8-15(22)24-13)18-16(19-14)20-4-2-10(9-17)3-5-20;18-12-10-15(19)20-13(12)9-11-5-4-6-14(16-11)17-7-2-1-3-8-17/h1-4,6-7,9-12,14H,5,8,13,15-16H2,(H,28,30,31);3,5-7,9-11H,1-2,4,8,12H2,(H,21,22,23);11-12H,1-10H2,(H,21,24,25);5-6,9H,1-4,7-8,20H2;6-7,10H,2-5,8-9,17H2,1H3;4-6,9H,1-3,7-8,10H2/b20-14-;17-11-;14-11-;12-5-;13-6-;13-9-.

What are the key properties of (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione has a molecular weight of 2231.11 g/mol, XLogP of 16.27, 28 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-methoxypyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(aminomethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[bis(pyridin-2-ylmethyl)amino]propyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-(3-chlorophenyl)butylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[(6-piperidin-1-yl-2-pyridinyl)methylidene]thiolane-2,4-dione is sourced from PubChem (CID 160800259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).