N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C92H97FN18O9S4 — CID 160689040

About N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 160689040) has the molecular formula C92H97FN18O9S4 and a molecular weight of 1746.17 g/mol. Its IUPAC name is N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 160689040
• Molecular Formula: C92H97FN18O9S4
• Molecular Weight: 1746.17 g/mol
• Exact Mass: 1744.66
• IUPAC Name: N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: N/C(=N\CC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1)c1ccco1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCC4CCc5ccccc5C4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(NCc4ccc5cc(F)ccc5n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCCc4ccccc4)CC3)n2)S1
• InChI: InChI=1S/C26H29N3O2S.C24H22FN5O2S.C22H25N5O2S.C20H21N5O3S/c30-23-17-25(31)32-24(23)16-22-9-12-27-26(28-22)29-13-10-18(11-14-29)5-6-19-7-8-20-3-1-2-4-21(20)15-19;25-16-2-4-20-15(11-16)1-3-19(28-20)14-27-17-6-9-30(10-7-17)24-26-8-5-18(29-24)12-22-21(31)13-23(32)33-22;28-20-19(30-22(29)26-20)14-18-7-11-24-21(25-18)27-12-8-17(9-13-27)15-23-10-6-16-4-2-1-3-5-16;21-19(16-2-1-9-28-16)23-12-13-4-7-25(8-5-13)20-22-6-3-14(24-20)10-17-15(26)11-18(27)29-17/h1-4,9,12,16,18-19H,5-8,10-11,13-15,17H2;1-5,8,11-12,17,27H,6-7,9-10,13-14H2;1-5,7,11,14,17,23H,6,8-10,12-13,15H2,(H,26,28,29);1-3,6,9-10,13H,4-5,7-8,11-12H2,(H2,21,23)/b24-16-;22-12-;19-14-;17-10-
• InChIKey: RPEAQGXXVYVKLC-HHGHGYMKSA-N
• XLogP: 13.46
• TPSA: 353.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.17
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 160689040) is N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is N/C(=N\CC1CCN(c2nccc(/C=C3\SC(=O)CC3=O)n2)CC1)c1ccco1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCC4CCc5ccccc5C4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(NCc4ccc5cc(F)ccc5n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCCc4ccccc4)CC3)n2)S1.

What is the InChIKey of N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is RPEAQGXXVYVKLC-HHGHGYMKSA-N. The full InChI is InChI=1S/C26H29N3O2S.C24H22FN5O2S.C22H25N5O2S.C20H21N5O3S/c30-23-17-25(31)32-24(23)16-22-9-12-27-26(28-22)29-13-10-18(11-14-29)5-6-19-7-8-20-3-1-2-4-21(20)15-19;25-16-2-4-20-15(11-16)1-3-19(28-20)14-27-17-6-9-30(10-7-17)24-26-8-5-18(29-24)12-22-21(31)13-23(32)33-22;28-20-19(30-22(29)26-20)14-18-7-11-24-21(25-18)27-12-8-17(9-13-27)15-23-10-6-16-4-2-1-3-5-16;21-19(16-2-1-9-28-16)23-12-13-4-7-25(8-5-13)20-22-6-3-14(24-20)10-17-15(26)11-18(27)29-17/h1-4,9,12,16,18-19H,5-8,10-11,13-15,17H2;1-5,8,11-12,17,27H,6-7,9-10,13-14H2;1-5,7,11,14,17,23H,6,8-10,12-13,15H2,(H,26,28,29);1-3,6,9-10,13H,4-5,7-8,11-12H2,(H2,21,23)/b24-16-;22-12-;19-14-;17-10-.

What are the key properties of N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 1746.17 g/mol, XLogP of 13.46, 22 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]furan-2-carboximidamide;(5Z)-5-[[2-[4-[(6-fluoroquinolin-2-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 160689040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).