(5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C128H152N28O15S7 — CID 162118169

About (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 162118169) has the molecular formula C128H152N28O15S7 and a molecular weight of 2547.27 g/mol. Its IUPAC name is (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 162118169
• Molecular Formula: C128H152N28O15S7
• Molecular Weight: 2547.27 g/mol
• Exact Mass: 2545.00
• IUPAC Name: (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: CCCC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.CN(C)CC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.CN1CCCC2(CCCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)C2)C1.O=C1CC(=O)/C(=C/c2ccnc(N3CC(n4cccn4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCCC(CN4CCCCC4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCCC4(CCCN(Cc5ccccc5)C4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCCCC3CCO)n2)S1
• InChI: InChI=1S/C25H28N4O2S.C20H26N4O2S.C19H24N4O2S.C17H22N4O2S.C16H20N4O2S.C16H19N3O3S.C15H13N5O2S/c30-21-15-23(31)32-22(21)14-20-8-11-26-24(27-20)29-13-5-10-25(18-29)9-4-12-28(17-25)16-19-6-2-1-3-7-19;25-17-12-19(26)27-18(17)11-16-6-7-21-20(22-16)24-10-4-5-15(14-24)13-23-8-2-1-3-9-23;1-22-8-2-5-19(12-22)6-3-9-23(13-19)18-20-7-4-14(21-18)10-16-15(24)11-17(25)26-16;1-20(2)10-12-4-3-7-21(11-12)17-18-6-5-13(19-17)8-15-14(22)9-16(23)24-15;1-2-3-11-5-8-20(9-6-11)15-17-7-4-12(18-15)10-13-14(21)19-16(22)23-13;20-8-5-12-3-1-2-7-19(12)16-17-6-4-11(18-16)9-14-13(21)10-15(22)23-14;21-12-7-14(22)23-13(12)6-10-2-4-16-15(18-10)19-8-11(9-19)20-5-1-3-17-20/h1-3,6-8,11,14H,4-5,9-10,12-13,15-18H2;6-7,11,15H,1-5,8-10,12-14H2;4,7,10H,2-3,5-6,8-9,11-13H2,1H3;5-6,8,12H,3-4,7,9-11H2,1-2H3;4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,21,22);4,6,9,12,20H,1-3,5,7-8,10H2;1-6,11H,7-9H2/b22-14-;18-11-;16-10-;15-8-;13-10-;14-9-;13-6-
• InChIKey: ZHAXEMCQOYFVPC-UHULPGNFSA-N
• XLogP: 16.79
• TPSA: 505.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 49
• Rotatable Bonds: 25
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2547.27
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	49

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-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 162118169) is (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CCCC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.CN(C)CC1CCCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)C1.CN1CCCC2(CCCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)C2)C1.O=C1CC(=O)/C(=C/c2ccnc(N3CC(n4cccn4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCCC(CN4CCCCC4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCCC4(CCCN(Cc5ccccc5)C4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCCCC3CCO)n2)S1.

What is the InChIKey of (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is ZHAXEMCQOYFVPC-UHULPGNFSA-N. The full InChI is InChI=1S/C25H28N4O2S.C20H26N4O2S.C19H24N4O2S.C17H22N4O2S.C16H20N4O2S.C16H19N3O3S.C15H13N5O2S/c30-21-15-23(31)32-22(21)14-20-8-11-26-24(27-20)29-13-5-10-25(18-29)9-4-12-28(17-25)16-19-6-2-1-3-7-19;25-17-12-19(26)27-18(17)11-16-6-7-21-20(22-16)24-10-4-5-15(14-24)13-23-8-2-1-3-9-23;1-22-8-2-5-19(12-22)6-3-9-23(13-19)18-20-7-4-14(21-18)10-16-15(24)11-17(25)26-16;1-20(2)10-12-4-3-7-21(11-12)17-18-6-5-13(19-17)8-15-14(22)9-16(23)24-15;1-2-3-11-5-8-20(9-6-11)15-17-7-4-12(18-15)10-13-14(21)19-16(22)23-13;20-8-5-12-3-1-2-7-19(12)16-17-6-4-11(18-16)9-14-13(21)10-15(22)23-14;21-12-7-14(22)23-13(12)6-10-2-4-16-15(18-10)19-8-11(9-19)20-5-1-3-17-20/h1-3,6-8,11,14H,4-5,9-10,12-13,15-18H2;6-7,11,15H,1-5,8-10,12-14H2;4,7,10H,2-3,5-6,8-9,11-13H2,1H3;5-6,8,12H,3-4,7,9-11H2,1-2H3;4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,21,22);4,6,9,12,20H,1-3,5,7-8,10H2;1-6,11H,7-9H2/b22-14-;18-11-;16-10-;15-8-;13-10-;14-9-;13-6-.

What are the key properties of (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2547.27 g/mol, XLogP of 16.79, 25 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(8-methyl-2,8-diazaspiro[5.5]undecan-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(4-propylpiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-pyrazol-1-ylazetidin-1-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 162118169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).