(5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C127H159N25O12S7 — CID 161451719

About (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 161451719) has the molecular formula C127H159N25O12S7 and a molecular weight of 2452.30 g/mol. Its IUPAC name is (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 161451719
• Molecular Formula: C127H159N25O12S7
• Molecular Weight: 2452.30 g/mol
• Exact Mass: 2450.06
• IUPAC Name: (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCN4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCNC4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCCCC4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCN4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCNC4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccsc5)n4)CC3)n2)S1
• InChI: InChI=1S/C24H24N6O2S2.C23H31N3O2S.C21H28N4O2S.2C20H26N4O2S.C19H24N4O2S/c31-22-21(34-24(32)29-22)12-18-4-8-26-23(28-18)30-9-5-16(6-10-30)13-25-14-19-2-1-3-20(27-19)17-7-11-33-15-17;27-20-16-22(28)29-21(20)15-19-9-12-24-23(25-19)26-13-10-18(11-14-26)8-4-7-17-5-2-1-3-6-17;26-18-13-20(27)28-19(18)12-17-5-9-23-21(24-17)25-10-6-15(7-11-25)2-1-3-16-4-8-22-14-16;25-17-10-20(26)27-18(17)9-16-4-6-22-19(23-16)8-14-2-1-7-24(12-14)13-15-3-5-21-11-15;25-17-13-19(26)27-18(17)12-16-5-9-22-20(23-16)24-10-6-14(7-11-24)2-1-3-15-4-8-21-15;24-16-10-19(25)26-17(16)9-14-3-6-21-18(22-14)8-13-2-1-7-23(11-13)12-15-4-5-20-15/h1-4,7-8,11-12,15-16,25H,5-6,9-10,13-14H2,(H,29,31,32);9,12,15,17-18H,1-8,10-11,13-14,16H2;5,9,12,15-16,22H,1-4,6-8,10-11,13-14H2;4,6,9,14-15,21H,1-3,5,7-8,10-13H2;5,9,12,14-15,21H,1-4,6-8,10-11,13H2;3,6,9,13,15,20H,1-2,4-5,7-8,10-12H2/b21-12-;21-15-;19-12-;18-9-;18-12-;17-9-/t;;;14-,15?;;13-,15?/m...1.1/s1
• InChIKey: WAPQEKSFFWAYRF-MVYNZNBRSA-N
• XLogP: 18.37
• TPSA: 464.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 35
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.30
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

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-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 161451719) is (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCN4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(C[C@H]3CCCN(CC4CCNC4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCCCC4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCN4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCNC4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccsc5)n4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WAPQEKSFFWAYRF-MVYNZNBRSA-N. The full InChI is InChI=1S/C24H24N6O2S2.C23H31N3O2S.C21H28N4O2S.2C20H26N4O2S.C19H24N4O2S/c31-22-21(34-24(32)29-22)12-18-4-8-26-23(28-18)30-9-5-16(6-10-30)13-25-14-19-2-1-3-20(27-19)17-7-11-33-15-17;27-20-16-22(28)29-21(20)15-19-9-12-24-23(25-19)26-13-10-18(11-14-26)8-4-7-17-5-2-1-3-6-17;26-18-13-20(27)28-19(18)12-17-5-9-23-21(24-17)25-10-6-15(7-11-25)2-1-3-16-4-8-22-14-16;25-17-10-20(26)27-18(17)9-16-4-6-22-19(23-16)8-14-2-1-7-24(12-14)13-15-3-5-21-11-15;25-17-13-19(26)27-18(17)12-16-5-9-22-20(23-16)24-10-6-14(7-11-24)2-1-3-15-4-8-21-15;24-16-10-19(25)26-17(16)9-14-3-6-21-18(22-14)8-13-2-1-7-23(11-13)12-15-4-5-20-15/h1-4,7-8,11-12,15-16,25H,5-6,9-10,13-14H2,(H,29,31,32);9,12,15,17-18H,1-8,10-11,13-14,16H2;5,9,12,15-16,22H,1-4,6-8,10-11,13-14H2;4,6,9,14-15,21H,1-3,5,7-8,10-13H2;5,9,12,14-15,21H,1-4,6-8,10-11,13H2;3,6,9,13,15,20H,1-2,4-5,7-8,10-12H2/b21-12-;21-15-;19-12-;18-9-;18-12-;17-9-/t;;;14-,15?;;13-,15?/m...1.1/s1.

What are the key properties of (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 2452.30 g/mol, XLogP of 18.37, 35 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[(3R)-1-(azetidin-2-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-cyclohexylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[(3R)-1-(pyrrolidin-3-ylmethyl)piperidin-3-yl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyrrolidin-3-ylpropyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 161451719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).