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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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

C131H133N27O17S6 — CID 162118971

About 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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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]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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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 162118971) has the molecular formula C131H133N27O17S6 and a molecular weight of 2550.08 g/mol. Its IUPAC name is 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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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]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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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: 162118971
• Molecular Formula: C131H133N27O17S6
• Molecular Weight: 2550.08 g/mol
• Exact Mass: 2547.87
• IUPAC Name: 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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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(CNCC4=Nc5ccccc5C4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4ccc(N5CCOCC5)cc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4ccccn4)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/C25H29N5O3S.C25H24N4O2S.C24H25N5O2S.C20H21N5O2S.C19H18N4O4S.C18H16N4O4S/c31-22-16-24(32)34-23(22)15-20-5-8-26-25(28-20)30-9-6-18(7-10-30)17-27-19-1-3-21(4-2-19)29-11-13-33-14-12-29;30-22-16-24(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;26-16-12-19(27)28-17(16)11-15-4-8-22-20(24-15)25-9-5-14(6-10-25)13-23-18-3-1-2-7-21-18;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/h1-5,8,15,18,27H,6-7,9-14,16-17H2;1-4,6,8-9,12,15,17H,5,7,10-11,13-14,16H2;1-5,8,12,16,25H,6-7,9-11,13-15H2;1-4,7-8,11,14H,5-6,9-10,12-13H2,(H,21,23);1,3-5,10-11H,2,6-9,12H2;1-3,5,7-8,12H,4,6,9-10H2,(H,20,25)/b2*23-15-;22-12-;17-11-;16-11-;15-8-
• InChIKey: ZHDQFXMJUKNTQP-PMWRSAJPSA-N
• XLogP: 17.27
• TPSA: 541.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 48
• Rotatable Bonds: 29
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2550.08
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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]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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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]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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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 162118971) is 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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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]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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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]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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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(CNCC4=Nc5ccccc5C4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4ccc(N5CCOCC5)cc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNc4ccccn4)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]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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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 ZHDQFXMJUKNTQP-PMWRSAJPSA-N. The full InChI is InChI=1S/C25H29N5O3S.C25H24N4O2S.C24H25N5O2S.C20H21N5O2S.C19H18N4O4S.C18H16N4O4S/c31-22-16-24(32)34-23(22)15-20-5-8-26-25(28-20)30-9-6-18(7-10-30)17-27-19-1-3-21(4-2-19)29-11-13-33-14-12-29;30-22-16-24(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;26-16-12-19(27)28-17(16)11-15-4-8-22-20(24-15)25-9-5-14(6-10-25)13-23-18-3-1-2-7-21-18;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/h1-5,8,15,18,27H,6-7,9-14,16-17H2;1-4,6,8-9,12,15,17H,5,7,10-11,13-14,16H2;1-5,8,12,16,25H,6-7,9-11,13-15H2;1-4,7-8,11,14H,5-6,9-10,12-13H2,(H,21,23);1,3-5,10-11H,2,6-9,12H2;1-3,5,7-8,12H,4,6,9-10H2,(H,20,25)/b2*23-15-;22-12-;17-11-;16-11-;15-8-.

What are the key properties of 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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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]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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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 2550.08 g/mol, XLogP of 17.27, 29 rotatable bonds, 4 hydrogen bond donors, and 48 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]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-[(4-morpholin-4-ylanilino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[(pyridin-2-ylamino)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 162118971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).