(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
C83H89N25O14S5 — CID 159601773
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN(C(C)=O)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN(C)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN1CCC(N(C)c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.O=C1NC(=O)/C(=C/c2ccnc(N3CC(=O)N(Cc4ccccc4)[C@@H](CO)C3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(C(=O)c4ccccc4)CC3)n2)S1
InChIInChI=1S/C20H19N5O4S.C19H17N5O3S.C16H19N5O3S.2C14H17N5O2S/c26-12-15-10-24(11-17(27)25(15)9-13-4-2-1-3-5-13)19-21-7-6-14(22-19)8-16-18(28)23-20(29)30-16;25-16-15(28-19(27)22-16)12-14-6-7-20-18(21-14)24-10-8-23(9-11-24)17(26)13-4-2-1-3-5-13;1-3-21(10(2)22)12-5-7-20(9-12)15-17-6-4-11(18-15)8-13-14(23)19-16(24)25-13;1-18-6-4-10(8-18)19(2)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11;1-18(2)10-4-6-19(8-10)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11/h1-8,15,26H,9-12H2,(H,23,28,29);1-7,12H,8-11H2,(H,22,25,27);4,6,8,12H,3,5,7,9H2,1-2H3,(H,19,23,24);2*3,5,7,10H,4,6,8H2,1-2H3,(H,17,20,21)/b16-8-;15-12-;13-8-;2*11-7-/t15-;;;;/m1..../s1
InChIKeyMLOKXGZNZKQDGD-WBWAOZRSSA-N
MW1821.12 g/mol
LogP5.90
Rot. Bonds18
About (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159601773) has the molecular formula C83H89N25O14S5 and a molecular weight of 1821.12 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione |
|---|---|
| PubChem CID | 159601773 |
| Molecular Formula | C83H89N25O14S5 |
| Molecular Weight | 1821.12 g/mol |
| Exact Mass | 1819.56 |
| IUPAC Name | (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione |
| SMILES | CCN(C(C)=O)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN(C)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN1CCC(N(C)c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.O=C1NC(=O)/C(=C/c2ccnc(N3CC(=O)N(Cc4ccccc4)[C@@H](CO)C3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(C(=O)c4ccccc4)CC3)n2)S1 |
| InChI | InChI=1S/C20H19N5O4S.C19H17N5O3S.C16H19N5O3S.2C14H17N5O2S/c26-12-15-10-24(11-17(27)25(15)9-13-4-2-1-3-5-13)19-21-7-6-14(22-19)8-16-18(28)23-20(29)30-16;25-16-15(28-19(27)22-16)12-14-6-7-20-18(21-14)24-10-8-23(9-11-24)17(26)13-4-2-1-3-5-13;1-3-21(10(2)22)12-5-7-20(9-12)15-17-6-4-11(18-15)8-13-14(23)19-16(24)25-13;1-18-6-4-10(8-18)19(2)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11;1-18(2)10-4-6-19(8-10)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11/h1-8,15,26H,9-12H2,(H,23,28,29);1-7,12H,8-11H2,(H,22,25,27);4,6,8,12H,3,5,7,9H2,1-2H3,(H,19,23,24);2*3,5,7,10H,4,6,8H2,1-2H3,(H,17,20,21)/b16-8-;15-12-;13-8-;2*11-7-/t15-;;;;/m1..../s1 |
| InChIKey | MLOKXGZNZKQDGD-WBWAOZRSSA-N |
| XLogP | 5.90 |
| TPSA | 463.59 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 127 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1821.12 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 36 |
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-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159601773) is (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCN(C(C)=O)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN(C)C1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.CN1CCC(N(C)c2nccc(/C=C3\SC(=O)NC3=O)n2)C1.O=C1NC(=O)/C(=C/c2ccnc(N3CC(=O)N(Cc4ccccc4)[C@@H](CO)C3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCN(C(=O)c4ccccc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MLOKXGZNZKQDGD-WBWAOZRSSA-N. The full InChI is InChI=1S/C20H19N5O4S.C19H17N5O3S.C16H19N5O3S.2C14H17N5O2S/c26-12-15-10-24(11-17(27)25(15)9-13-4-2-1-3-5-13)19-21-7-6-14(22-19)8-16-18(28)23-20(29)30-16;25-16-15(28-19(27)22-16)12-14-6-7-20-18(21-14)24-10-8-23(9-11-24)17(26)13-4-2-1-3-5-13;1-3-21(10(2)22)12-5-7-20(9-12)15-17-6-4-11(18-15)8-13-14(23)19-16(24)25-13;1-18-6-4-10(8-18)19(2)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11;1-18(2)10-4-6-19(8-10)13-15-5-3-9(16-13)7-11-12(20)17-14(21)22-11/h1-8,15,26H,9-12H2,(H,23,28,29);1-7,12H,8-11H2,(H,22,25,27);4,6,8,12H,3,5,7,9H2,1-2H3,(H,19,23,24);2*3,5,7,10H,4,6,8H2,1-2H3,(H,17,20,21)/b16-8-;15-12-;13-8-;2*11-7-/t15-;;;;/m1..../s1.
What are the key properties of (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 1821.12 g/mol, XLogP of 5.90, 18 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-benzoylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]-N-ethylacetamide;(5Z)-5-[[2-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159601773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159601773 — identifiers, structure, computed properties (public domain)
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