(5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C137H144ClN27O12S6 — CID 158423940

About (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 158423940) has the molecular formula C137H144ClN27O12S6 and a molecular weight of 2588.69 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 158423940
• Molecular Formula: C137H144ClN27O12S6
• Molecular Weight: 2588.69 g/mol
• Exact Mass: 2585.95
• IUPAC Name: (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: Cc1cccc(CCCC2CCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)n1.Cc1cccc(CN(Cc2cccc(C)n2)CC2CCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)n1.O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(Cc4ccccn4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NCCCCc3cccc(Cl)c3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CCCN(Cc3ccccn3)Cc3ccccn3)n2)S1
• InChI: InChI=1S/C29H32N6O2S.C23H22N6O2S.C23H26N4O2S.C22H24N4O2S.C21H22N4O2S.C19H18ClN3O2S/c1-20-5-3-7-24(31-20)18-34(19-25-8-4-6-21(2)32-25)17-22-10-13-35(14-11-22)29-30-12-9-23(33-29)15-27-26(36)16-28(37)38-27;30-22-20(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;1-16-4-2-6-18(25-16)7-3-5-17-9-12-27(13-10-17)23-24-11-8-19(26-23)14-21-20(28)15-22(29)30-21;27-19-15-21(28)29-20(19)14-18-7-11-24-22(25-18)26-12-8-16(9-13-26)4-3-6-17-5-1-2-10-23-17;26-18-12-21(27)28-19(18)11-16-6-8-23-20(24-16)10-15-4-3-9-25(13-15)14-17-5-1-2-7-22-17;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/h3-9,12,15,22H,10-11,13-14,16-19H2,1-2H3;1-4,6-7,9-12,14H,5,8,13,15-16H2,(H,28,30,31);2,4,6,8,11,14,17H,3,5,7,9-10,12-13,15H2,1H3;1-2,5,7,10-11,14,16H,3-4,6,8-9,12-13,15H2;1-2,5-8,11,15H,3-4,9-10,12-14H2;3,5-7,9-11H,1-2,4,8,12H2,(H,21,22,23)/b27-15-;20-14-;21-14-;20-14-;19-11-;17-11-/t;;;;15-;/m....1./s1
• InChIKey: HAUZHEDZUGHRIX-CBCGQGCVSA-N
• XLogP: 22.32
• TPSA: 493.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 44
• Rotatable Bonds: 41
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2588.69
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	44

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-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 158423940) is (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is Cc1cccc(CCCC2CCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)n1.Cc1cccc(CN(Cc2cccc(C)n2)CC2CCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)n1.O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(Cc4ccccn4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(NCCCCc3cccc(Cl)c3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CCCN(Cc3ccccn3)Cc3ccccn3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is HAUZHEDZUGHRIX-CBCGQGCVSA-N. The full InChI is InChI=1S/C29H32N6O2S.C23H22N6O2S.C23H26N4O2S.C22H24N4O2S.C21H22N4O2S.C19H18ClN3O2S/c1-20-5-3-7-24(31-20)18-34(19-25-8-4-6-21(2)32-25)17-22-10-13-35(14-11-22)29-30-12-9-23(33-29)15-27-26(36)16-28(37)38-27;30-22-20(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;1-16-4-2-6-18(25-16)7-3-5-17-9-12-27(13-10-17)23-24-11-8-19(26-23)14-21-20(28)15-22(29)30-21;27-19-15-21(28)29-20(19)14-18-7-11-24-22(25-18)26-12-8-16(9-13-26)4-3-6-17-5-1-2-10-23-17;26-18-12-21(27)28-19(18)11-16-6-8-23-20(24-16)10-15-4-3-9-25(13-15)14-17-5-1-2-7-22-17;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/h3-9,12,15,22H,10-11,13-14,16-19H2,1-2H3;1-4,6-7,9-12,14H,5,8,13,15-16H2,(H,28,30,31);2,4,6,8,11,14,17H,3,5,7,9-10,12-13,15H2,1H3;1-2,5,7,10-11,14,16H,3-4,6,8-9,12-13,15H2;1-2,5-8,11,15H,3-4,9-10,12-14H2;3,5-7,9-11H,1-2,4,8,12H2,(H,21,22,23)/b27-15-;20-14-;21-14-;20-14-;19-11-;17-11-/t;;;;15-;/m....1./s1.

What are the key properties of (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2588.69 g/mol, XLogP of 22.32, 41 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]piperidin-1-yl]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-[4-[3-(6-methyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-2-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 158423940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).