(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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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

C85H103F3N20O11S5 — CID 159342323

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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 159342323) has the molecular formula C85H103F3N20O11S5 and a molecular weight of 1798.22 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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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: 159342323
• Molecular Formula: C85H103F3N20O11S5
• Molecular Weight: 1798.22 g/mol
• Exact Mass: 1796.67
• 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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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: CN(c1nc(/C=C2\SC(=O)NC2=O)cc(N2CCCCC2)n1)C1CCCCC1.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=C1NC(=O)/C(=C/c2cc(N3CCCCC3)nc(N3CCCCC3)n2)S1
• InChI: InChI=1S/C20H27N5O2S.C18H23N5O2S.C16H17F3N4O2S.C16H20N4O3S.C15H16N2O2S/c1-24(15-8-4-2-5-9-15)19-21-14(12-16-18(26)23-20(27)28-16)13-17(22-19)25-10-6-3-7-11-25;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/h12-13,15H,2-11H2,1H3,(H,23,26,27);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/b16-12-;14-11-;12-5-;13-6-;13-9-
• InChIKey: LGHCOHAJSDTZKW-XVNXDUDPSA-N
• XLogP: 12.46
• TPSA: 394.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.22
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

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-[[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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 159342323) 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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 CN(c1nc(/C=C2\SC(=O)NC2=O)cc(N2CCCCC2)n1)C1CCCCC1.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=C1NC(=O)/C(=C/c2cc(N3CCCCC3)nc(N3CCCCC3)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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 LGHCOHAJSDTZKW-XVNXDUDPSA-N. The full InChI is InChI=1S/C20H27N5O2S.C18H23N5O2S.C16H17F3N4O2S.C16H20N4O3S.C15H16N2O2S/c1-24(15-8-4-2-5-9-15)19-21-14(12-16-18(26)23-20(27)28-16)13-17(22-19)25-10-6-3-7-11-25;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/h12-13,15H,2-11H2,1H3,(H,23,26,27);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/b16-12-;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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 1798.22 g/mol, XLogP of 12.46, 16 rotatable bonds, 4 hydrogen bond donors, and 34 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-[cyclohexyl(methyl)amino]-6-piperidin-1-ylpyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 159342323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).