5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione

C97H102N22O16S6 — CID 157088394

About 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione (PubChem CID 157088394) has the molecular formula C97H102N22O16S6 and a molecular weight of 2024.42 g/mol. Its IUPAC name is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione
• PubChem CID: 157088394
• Molecular Formula: C97H102N22O16S6
• Molecular Weight: 2024.42 g/mol
• Exact Mass: 2022.62
• IUPAC Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione
• SMILES: CC(C)N1CCN(c2nccc(C=C3SC(=O)N(C)C3=O)n2)CC1.CN(CCc1ccccc1)c1nccc(C=C2SC(=O)CC2=O)n1.COC(=O)C1CCCN1c1nccc(C=C2SC(=O)N(C)C2=O)n1.O=C1CC(=O)C(=Cc2ccnc(N3CCCC3)n2)S1.O=C1CC(=O)C(=Cc2ccnc(N3CCCCC3)n2)S1.O=C1CC(=O)C(=Cc2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)S1
• InChI: InChI=1S/C21H20N4O4S.C18H17N3O2S.C16H21N5O2S.C15H16N4O4S.C14H15N3O2S.C13H13N3O2S/c26-16-11-20(27)30-19(16)10-15-3-4-22-21(23-15)25-7-5-24(6-8-25)12-14-1-2-17-18(9-14)29-13-28-17;1-21(10-8-13-5-3-2-4-6-13)18-19-9-7-14(20-18)11-16-15(22)12-17(23)24-16;1-11(2)20-6-8-21(9-7-20)15-17-5-4-12(18-15)10-13-14(22)19(3)16(23)24-13;1-18-12(20)11(24-15(18)22)8-9-5-6-16-14(17-9)19-7-3-4-10(19)13(21)23-2;18-11-9-13(19)20-12(11)8-10-4-5-15-14(16-10)17-6-2-1-3-7-17;17-10-8-12(18)19-11(10)7-9-3-4-14-13(15-9)16-5-1-2-6-16/h1-4,9-10H,5-8,11-13H2;2-7,9,11H,8,10,12H2,1H3;4-5,10-11H,6-9H2,1-3H3;5-6,8,10H,3-4,7H2,1-2H3;4-5,8H,1-3,6-7,9H2;3-4,7H,1-2,5-6,8H2
• InChIKey: AEJADWPHEMYNQX-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 436.68 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2024.42
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

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 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione?

The IUPAC name of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione (CID 157088394) is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione.

What is the SMILES notation for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione?

The canonical SMILES for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione is CC(C)N1CCN(c2nccc(C=C3SC(=O)N(C)C3=O)n2)CC1.CN(CCc1ccccc1)c1nccc(C=C2SC(=O)CC2=O)n1.COC(=O)C1CCCN1c1nccc(C=C2SC(=O)N(C)C2=O)n1.O=C1CC(=O)C(=Cc2ccnc(N3CCCC3)n2)S1.O=C1CC(=O)C(=Cc2ccnc(N3CCCCC3)n2)S1.O=C1CC(=O)C(=Cc2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione?

The InChIKey is AEJADWPHEMYNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S.C18H17N3O2S.C16H21N5O2S.C15H16N4O4S.C14H15N3O2S.C13H13N3O2S/c26-16-11-20(27)30-19(16)10-15-3-4-22-21(23-15)25-7-5-24(6-8-25)12-14-1-2-17-18(9-14)29-13-28-17;1-21(10-8-13-5-3-2-4-6-13)18-19-9-7-14(20-18)11-16-15(22)12-17(23)24-16;1-11(2)20-6-8-21(9-7-20)15-17-5-4-12(18-15)10-13-14(22)19(3)16(23)24-13;1-18-12(20)11(24-15(18)22)8-9-5-6-16-14(17-9)19-7-3-4-10(19)13(21)23-2;18-11-9-13(19)20-12(11)8-10-4-5-15-14(16-10)17-6-2-1-3-7-17;17-10-8-12(18)19-11(10)7-9-3-4-14-13(15-9)16-5-1-2-6-16/h1-4,9-10H,5-8,11-13H2;2-7,9,11H,8,10,12H2,1H3;4-5,10-11H,6-9H2,1-3H3;5-6,8,10H,3-4,7H2,1-2H3;4-5,8H,1-3,6-7,9H2;3-4,7H,1-2,5-6,8H2.

What are the key properties of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione?

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione has a molecular weight of 2024.42 g/mol, XLogP of 11.48, 19 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;methyl 1-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylate;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;3-methyl-5-[[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione is sourced from PubChem (CID 157088394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).