(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)

C175H185F2N23O16S7 — CID 161172716

About (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)

(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) (PubChem CID 161172716) has the molecular formula C175H185F2N23O16S7 and a molecular weight of 3129.01 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione).

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)
• PubChem CID: 161172716
• Molecular Formula: C175H185F2N23O16S7
• Molecular Weight: 3129.01 g/mol
• Exact Mass: 3126.24
• IUPAC Name: (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc5cc(F)ccc5c4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccco5)c4)CC3)n2)S1
• InChI: InChI=1S/C27H26FN3O3S.C27H26FN3O2S.C27H27N3O3S.2C24H27N3O2S.2C23H26N4O2S/c28-19-6-5-18(22(13-19)24-2-1-11-34-24)16-30-20-7-3-17(4-8-20)12-26-29-10-9-21(31-26)14-25-23(32)15-27(33)35-25;28-21-6-5-19-11-18(1-4-20(19)13-21)16-30-22-7-2-17(3-8-22)12-26-29-10-9-23(31-26)14-25-24(32)15-27(33)34-25;31-23-16-27(32)34-25(23)15-22-10-11-28-26(30-22)14-18-6-8-21(9-7-18)29-17-19-3-1-4-20(13-19)24-5-2-12-33-24;2*28-21-16-24(29)30-22(21)15-20-11-13-26-23(27-20)14-18-6-8-19(9-7-18)25-12-10-17-4-2-1-3-5-17;2*28-20-15-23(29)30-21(20)14-19-9-12-26-22(27-19)13-16-4-6-18(7-5-16)25-11-8-17-3-1-2-10-24-17/h1-2,5-6,9-11,13-14,17,20,30H,3-4,7-8,12,15-16H2;1,4-6,9-11,13-14,17,22,30H,2-3,7-8,12,15-16H2;1-5,10-13,15,18,21,29H,6-9,14,16-17H2;2*1-5,11,13,15,18-19,25H,6-10,12,14,16H2;2*1-3,9-10,12,14,16,18,25H,4-8,11,13,15H2/b2*25-14-;25-15-;2*22-15-;2*21-14-
• InChIKey: URKAUHLBDWWHPB-NZPVTREVSA-N
• XLogP: 30.50
• TPSA: 555.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 46
• Rotatable Bonds: 48
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3129.01
LogP ≤ 5	30.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	46

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-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)?

The IUPAC name of (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) (CID 161172716) is (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione).

What is the SMILES notation for (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)?

The canonical SMILES for (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) is O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCCc4ccccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc5cc(F)ccc5c4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccco5)c4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)?

The InChIKey is URKAUHLBDWWHPB-NZPVTREVSA-N. The full InChI is InChI=1S/C27H26FN3O3S.C27H26FN3O2S.C27H27N3O3S.2C24H27N3O2S.2C23H26N4O2S/c28-19-6-5-18(22(13-19)24-2-1-11-34-24)16-30-20-7-3-17(4-8-20)12-26-29-10-9-21(31-26)14-25-23(32)15-27(33)35-25;28-21-6-5-19-11-18(1-4-20(19)13-21)16-30-22-7-2-17(3-8-22)12-26-29-10-9-23(31-26)14-25-24(32)15-27(33)34-25;31-23-16-27(32)34-25(23)15-22-10-11-28-26(30-22)14-18-6-8-21(9-7-18)29-17-19-3-1-4-20(13-19)24-5-2-12-33-24;2*28-21-16-24(29)30-22(21)15-20-11-13-26-23(27-20)14-18-6-8-19(9-7-18)25-12-10-17-4-2-1-3-5-17;2*28-20-15-23(29)30-21(20)14-19-9-12-26-22(27-19)13-16-4-6-18(7-5-16)25-11-8-17-3-1-2-10-24-17/h1-2,5-6,9-11,13-14,17,20,30H,3-4,7-8,12,15-16H2;1,4-6,9-11,13-14,17,22,30H,2-3,7-8,12,15-16H2;1-5,10-13,15,18,21,29H,6-9,14,16-17H2;2*1-5,11,13,15,18-19,25H,6-10,12,14,16H2;2*1-3,9-10,12,14,16,18,25H,4-8,11,13,15H2/b2*25-14-;25-15-;2*22-15-;2*21-14-.

What are the key properties of (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione)?

(5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) has a molecular weight of 3129.01 g/mol, XLogP of 30.50, 48 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[[4-fluoro-2-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-fluoronaphthalen-2-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[3-(furan-2-yl)phenyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;bis((5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione);bis((5Z)-5-[[2-[[4-(2-pyridin-2-ylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione) is sourced from PubChem (CID 161172716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).