(5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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

C126H125FN30O12S6 — CID 161285286

About (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 161285286) has the molecular formula C126H125FN30O12S6 and a molecular weight of 2462.98 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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: 161285286
• Molecular Formula: C126H125FN30O12S6
• Molecular Weight: 2462.98 g/mol
• Exact Mass: 2460.84
• IUPAC Name: (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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: Cc1cc(CN[C@H]2CCCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)C2)c2ccccc2n1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccc(F)cc5)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccc6c(c5)OCO6)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccsc5)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(C5=CC=CC5)n4)CC3)n2)S1
• InChI: InChI=1S/C27H26N6O4S.C26H25FN6O2S.C25H26N6O2S.C24H24N6O2S2.C24H24N6O2S/c34-25-24(38-27(35)32-25)13-19-6-9-29-26(31-19)33-10-7-17(8-11-33)14-28-15-20-2-1-3-21(30-20)18-4-5-22-23(12-18)37-16-36-22;27-19-6-4-18(5-7-19)22-3-1-2-21(30-22)16-28-15-17-9-12-33(13-10-17)25-29-11-8-20(31-25)14-23-24(34)32-26(35)36-23;32-23-22(34-25(33)30-23)14-19-8-11-27-24(29-19)31-12-9-17(10-13-31)15-26-16-20-6-3-7-21(28-20)18-4-1-2-5-18;31-22-21(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;1-15-11-16(19-6-2-3-7-20(19)27-15)13-26-18-5-4-10-30(14-18)23-25-9-8-17(28-23)12-21-22(31)29-24(32)33-21/h1-6,9,12-13,17,28H,7-8,10-11,14-16H2,(H,32,34,35);1-8,11,14,17,28H,9-10,12-13,15-16H2,(H,32,34,35);1-4,6-8,11,14,17,26H,5,9-10,12-13,15-16H2,(H,30,32,33);1-4,7-8,11-12,15-16,25H,5-6,9-10,13-14H2,(H,29,31,32);2-3,6-9,11-12,18,26H,4-5,10,13-14H2,1H3,(H,29,31,32)/b24-13-;23-14-;22-14-;2*21-12-/t;;;;18-/m....0/s1
• InChIKey: VFQAUOGOJJQEFM-OASRKTIPSA-N
• XLogP: 18.50
• TPSA: 519.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 33
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2462.98
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 161285286) is (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 Cc1cc(CN[C@H]2CCCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)C2)c2ccccc2n1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccc(F)cc5)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccc6c(c5)OCO6)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccsc5)n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(C5=CC=CC5)n4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 VFQAUOGOJJQEFM-OASRKTIPSA-N. The full InChI is InChI=1S/C27H26N6O4S.C26H25FN6O2S.C25H26N6O2S.C24H24N6O2S2.C24H24N6O2S/c34-25-24(38-27(35)32-25)13-19-6-9-29-26(31-19)33-10-7-17(8-11-33)14-28-15-20-2-1-3-21(30-20)18-4-5-22-23(12-18)37-16-36-22;27-19-6-4-18(5-7-19)22-3-1-2-21(30-22)16-28-15-17-9-12-33(13-10-17)25-29-11-8-20(31-25)14-23-24(34)32-26(35)36-23;32-23-22(34-25(33)30-23)14-19-8-11-27-24(29-19)31-12-9-17(10-13-31)15-26-16-20-6-3-7-21(28-20)18-4-1-2-5-18;31-22-21(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;1-15-11-16(19-6-2-3-7-20(19)27-15)13-26-18-5-4-10-30(14-18)23-25-9-8-17(28-23)12-21-22(31)29-24(32)33-21/h1-6,9,12-13,17,28H,7-8,10-11,14-16H2,(H,32,34,35);1-8,11,14,17,28H,9-10,12-13,15-16H2,(H,32,34,35);1-4,6-8,11,14,17,26H,5,9-10,12-13,15-16H2,(H,30,32,33);1-4,7-8,11-12,15-16,25H,5-6,9-10,13-14H2,(H,29,31,32);2-3,6-9,11-12,18,26H,4-5,10,13-14H2,1H3,(H,29,31,32)/b24-13-;23-14-;22-14-;2*21-12-/t;;;;18-/m....0/s1.

What are the key properties of (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 2462.98 g/mol, XLogP of 18.50, 33 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-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 161285286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).