N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C123H120F3N27O18S6 — CID 159999539

About N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 159999539) has the molecular formula C123H120F3N27O18S6 and a molecular weight of 2513.88 g/mol. Its IUPAC name is N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 159999539
• Molecular Formula: C123H120F3N27O18S6
• Molecular Weight: 2513.88 g/mol
• Exact Mass: 2511.76
• IUPAC Name: N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCc4ccc5ccccc5n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNC(=O)C(F)(F)F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNC(=O)c4cnccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCC4=Nc5ccccc5C4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(NC(=O)c4ccco4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCCN(C(=O)c4ccco4)CC3)n2)S1
• InChI: InChI=1S/C25H24N4O2S.C24H25N5O2S.C20H20N6O3S.C19H18N4O4S.C18H16N4O4S.C17H17F3N4O3S/c30-22-16-24(31)32-23(22)15-20-9-12-26-25(28-20)29-13-10-17(11-14-29)5-7-19-8-6-18-3-1-2-4-21(18)27-19;30-21-13-23(31)32-22(21)12-18-5-8-26-24(28-18)29-9-6-16(7-10-29)14-25-15-19-11-17-3-1-2-4-20(17)27-19;27-16-10-18(28)30-17(16)9-14-1-4-23-20(25-14)26-7-2-13(3-8-26)11-24-19(29)15-12-21-5-6-22-15;24-14-12-17(25)28-16(14)11-13-4-5-20-19(21-13)23-7-2-6-22(8-9-23)18(26)15-3-1-10-27-15;23-13-9-16(24)27-15(13)8-11-3-5-19-18(21-11)22-6-4-12(10-22)20-17(25)14-2-1-7-26-14;18-17(19,20)15(27)22-9-10-2-5-24(6-3-10)16-21-4-1-11(23-16)7-13-12(25)8-14(26)28-13/h1-4,6,8-9,12,15,17H,5,7,10-11,13-14,16H2;1-5,8,12,16,25H,6-7,9-11,13-15H2;1,4-6,9,12-13H,2-3,7-8,10-11H2,(H,24,29);1,3-5,10-11H,2,6-9,12H2;1-3,5,7-8,12H,4,6,9-10H2,(H,20,25);1,4,7,10H,2-3,5-6,8-9H2,(H,22,27)/b23-15-;22-12-;17-9-;16-11-;15-8-;13-7-
• InChIKey: OHZINHHFWWJGKY-VGWLKGBXSA-N
• XLogP: 14.71
• TPSA: 575.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 47
• Rotatable Bonds: 27
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2513.88
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	47

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 N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 159999539) is N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCc4ccc5ccccc5n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNC(=O)C(F)(F)F)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNC(=O)c4cnccn4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNCC4=Nc5ccccc5C4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(NC(=O)c4ccco4)C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCCN(C(=O)c4ccco4)CC3)n2)S1.

What is the InChIKey of N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is OHZINHHFWWJGKY-VGWLKGBXSA-N. The full InChI is InChI=1S/C25H24N4O2S.C24H25N5O2S.C20H20N6O3S.C19H18N4O4S.C18H16N4O4S.C17H17F3N4O3S/c30-22-16-24(31)32-23(22)15-20-9-12-26-25(28-20)29-13-10-17(11-14-29)5-7-19-8-6-18-3-1-2-4-21(18)27-19;30-21-13-23(31)32-22(21)12-18-5-8-26-24(28-18)29-9-6-16(7-10-29)14-25-15-19-11-17-3-1-2-4-20(17)27-19;27-16-10-18(28)30-17(16)9-14-1-4-23-20(25-14)26-7-2-13(3-8-26)11-24-19(29)15-12-21-5-6-22-15;24-14-12-17(25)28-16(14)11-13-4-5-20-19(21-13)23-7-2-6-22(8-9-23)18(26)15-3-1-10-27-15;23-13-9-16(24)27-15(13)8-11-3-5-19-18(21-11)22-6-4-12(10-22)20-17(25)14-2-1-7-26-14;18-17(19,20)15(27)22-9-10-2-5-24(6-3-10)16-21-4-1-11(23-16)7-13-12(25)8-14(26)28-13/h1-4,6,8-9,12,15,17H,5,7,10-11,13-14,16H2;1-5,8,12,16,25H,6-7,9-11,13-15H2;1,4-6,9,12-13H,2-3,7-8,10-11H2,(H,24,29);1,3-5,10-11H,2,6-9,12H2;1-3,5,7-8,12H,4,6,9-10H2,(H,20,25);1,4,7,10H,2-3,5-6,8-9H2,(H,22,27)/b23-15-;22-12-;17-9-;16-11-;15-8-;13-7-.

What are the key properties of N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2513.88 g/mol, XLogP of 14.71, 27 rotatable bonds, 4 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]pyrazine-2-carboxamide;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide;N-[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]furan-2-carboxamide;(5Z)-5-[[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(3H-indol-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(2-quinolin-2-ylethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 159999539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).