(5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C113H120N16O9S4 — CID 161295616

About (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 161295616) has the molecular formula C113H120N16O9S4 and a molecular weight of 1974.57 g/mol. Its IUPAC name is (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 161295616
• Molecular Formula: C113H120N16O9S4
• Molecular Weight: 1974.57 g/mol
• Exact Mass: 1972.83
• IUPAC Name: (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: CN(C)c1ccc(CNC2CCC(Cc3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)c2ccccc12.COc1ccc2ccccc2c1CNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccccc4-c4cccnc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CCC3CCC(CNCc4cccc(C5=CCC=C5)n4)CC3)n2)S1
• InChI: InChI=1S/C29H32N4O2S.C28H31N5O2S.C28H28N4O2S.C28H29N3O3S/c1-33(2)25-12-9-20(23-5-3-4-6-24(23)25)18-31-21-10-7-19(8-11-21)15-28-30-14-13-22(32-28)16-27-26(34)17-29(35)36-27;34-27-25(36-28(35)33-27)16-22-14-15-30-26(32-22)13-12-19-8-10-20(11-9-19)17-29-18-23-6-3-7-24(31-23)21-4-1-2-5-21;33-25-16-28(34)35-26(25)15-23-11-13-30-27(32-23)14-19-7-9-22(10-8-19)31-18-21-4-1-2-6-24(21)20-5-3-12-29-17-20;1-34-25-11-8-19-4-2-3-5-22(19)23(25)17-30-20-9-6-18(7-10-20)14-27-29-13-12-21(31-27)15-26-24(32)16-28(33)35-26/h3-6,9,12-14,16,19,21,31H,7-8,10-11,15,17-18H2,1-2H3;1,3-7,14-16,19-20,29H,2,8-13,17-18H2,(H,33,34,35);1-6,11-13,15,17,19,22,31H,7-10,14,16,18H2;2-5,8,11-13,15,18,20,30H,6-7,9-10,14,16-17H2,1H3/b27-16-;25-16-;2*26-15-
• InChIKey: VGXWGFHFNBNRHJ-HMHALBMZSA-N
• XLogP: 20.33
• TPSA: 338.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.57
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 161295616) is (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CN(C)c1ccc(CNC2CCC(Cc3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)c2ccccc12.COc1ccc2ccccc2c1CNC1CCC(Cc2nccc(/C=C3\SC(=O)CC3=O)n2)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccccc4-c4cccnc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CCC3CCC(CNCc4cccc(C5=CCC=C5)n4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is VGXWGFHFNBNRHJ-HMHALBMZSA-N. The full InChI is InChI=1S/C29H32N4O2S.C28H31N5O2S.C28H28N4O2S.C28H29N3O3S/c1-33(2)25-12-9-20(23-5-3-4-6-24(23)25)18-31-21-10-7-19(8-11-21)15-28-30-14-13-22(32-28)16-27-26(34)17-29(35)36-27;34-27-25(36-28(35)33-27)16-22-14-15-30-26(32-22)13-12-19-8-10-20(11-9-19)17-29-18-23-6-3-7-24(31-23)21-4-1-2-5-21;33-25-16-28(34)35-26(25)15-23-11-13-30-27(32-23)14-19-7-9-22(10-8-19)31-18-21-4-1-2-6-24(21)20-5-3-12-29-17-20;1-34-25-11-8-19-4-2-3-5-22(19)23(25)17-30-20-9-6-18(7-10-20)14-27-29-13-12-21(31-27)15-26-24(32)16-28(33)35-26/h3-6,9,12-14,16,19,21,31H,7-8,10-11,15,17-18H2,1-2H3;1,3-7,14-16,19-20,29H,2,8-13,17-18H2,(H,33,34,35);1-6,11-13,15,17,19,22,31H,7-10,14,16,18H2;2-5,8,11-13,15,18,20,30H,6-7,9-10,14,16-17H2,1H3/b27-16-;25-16-;2*26-15-.

What are the key properties of (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 1974.57 g/mol, XLogP of 20.33, 30 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[2-[4-[[(6-cyclopenta-1,4-dien-1-yl-2-pyridinyl)methylamino]methyl]cyclohexyl]ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[[4-(dimethylamino)naphthalen-1-yl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-methoxynaphthalen-1-yl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-pyridin-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 161295616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).