(5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C82H91N23O13S5 — CID 161021160

About (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 161021160) has the molecular formula C82H91N23O13S5 and a molecular weight of 1767.11 g/mol. Its IUPAC name is (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 161021160
• Molecular Formula: C82H91N23O13S5
• Molecular Weight: 1767.11 g/mol
• Exact Mass: 1765.58
• IUPAC Name: (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.COCCOc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(c3ccc(C)cc3)CC2)n1.COc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(c3ccc(C)cc3)CC2)n1.NC1CCCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.O=C1NC(=O)/C(=C/c2ccnc(N3CCCCCC3)n2)S1
• InChI: InChI=1S/C22H25N5O4S.C20H21N5O3S.C14H16N4O2S.C13H15N5O2S.C13H14N4O2S/c1-15-3-5-17(6-4-15)26-7-9-27(10-8-26)21-23-16(13-18-20(28)25-22(29)32-18)14-19(24-21)31-12-11-30-2;1-13-3-5-15(6-4-13)24-7-9-25(10-8-24)19-21-14(12-17(22-19)28-2)11-16-18(26)23-20(27)29-16;19-12-11(21-14(20)17-12)9-10-5-6-15-13(16-10)18-7-3-1-2-4-8-18;14-8-2-1-5-18(7-8)12-15-4-3-9(16-12)6-10-11(19)17-13(20)21-10;1-8-3-5-17(7-8)12-14-4-2-9(15-12)6-10-11(18)16-13(19)20-10/h3-6,13-14H,7-12H2,1-2H3,(H,25,28,29);3-6,11-12H,7-10H2,1-2H3,(H,23,26,27);5-6,9H,1-4,7-8H2,(H,17,19,20);3-4,6,8H,1-2,5,7,14H2,(H,17,19,20);2,4,6,8H,3,5,7H2,1H3,(H,16,18,19)/b18-13-;16-11-;11-9-;2*10-6-
• InChIKey: TYJSHVNNRLTDDK-CAELMELISA-N
• XLogP: 9.46
• TPSA: 436.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1767.11
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 161021160) is (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.COCCOc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(c3ccc(C)cc3)CC2)n1.COc1cc(/C=C2\SC(=O)NC2=O)nc(N2CCN(c3ccc(C)cc3)CC2)n1.NC1CCCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.O=C1NC(=O)/C(=C/c2ccnc(N3CCCCCC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is TYJSHVNNRLTDDK-CAELMELISA-N. The full InChI is InChI=1S/C22H25N5O4S.C20H21N5O3S.C14H16N4O2S.C13H15N5O2S.C13H14N4O2S/c1-15-3-5-17(6-4-15)26-7-9-27(10-8-26)21-23-16(13-18-20(28)25-22(29)32-18)14-19(24-21)31-12-11-30-2;1-13-3-5-15(6-4-13)24-7-9-25(10-8-24)19-21-14(12-17(22-19)28-2)11-16-18(26)23-20(27)29-16;19-12-11(21-14(20)17-12)9-10-5-6-15-13(16-10)18-7-3-1-2-4-8-18;14-8-2-1-5-18(7-8)12-15-4-3-9(16-12)6-10-11(19)17-13(20)21-10;1-8-3-5-17(7-8)12-14-4-2-9(15-12)6-10-11(18)16-13(19)20-10/h3-6,13-14H,7-12H2,1-2H3,(H,25,28,29);3-6,11-12H,7-10H2,1-2H3,(H,23,26,27);5-6,9H,1-4,7-8H2,(H,17,19,20);3-4,6,8H,1-2,5,7,14H2,(H,17,19,20);2,4,6,8H,3,5,7H2,1H3,(H,16,18,19)/b18-13-;16-11-;11-9-;2*10-6-.

What are the key properties of (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 1767.11 g/mol, XLogP of 9.46, 17 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(3-aminopiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(azepan-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(2-methoxyethoxy)-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-methoxy-2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-(3-methylpyrrolidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 161021160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).