(5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C148H144F3N31O15S9 — CID 159797987

IUPAC(5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(NCC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1)c1cccc(-c2ccsc2)n1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNC(=O)c4ccc5ccccc5n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc5occc5c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4c(F)cccc4-c4ccsc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cc(-c5ccsc5)ccc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4nc(-c5ccco5)ccc4F)CC3)n2)S1
InChIInChI=1S/2C25H24FN5O2S2.C25H26N6O2S2.C25H23N5O3S.C24H23FN6O3S.C24H24N4O3S/c26-21-2-1-17(18-6-10-34-15-18)11-19(21)14-27-13-16-4-8-31(9-5-16)24-28-7-3-20(29-24)12-22-23(32)30-25(33)35-22;26-21-3-1-2-19(17-7-11-34-15-17)20(21)14-27-13-16-5-9-31(10-6-16)24-28-8-4-18(29-24)12-22-23(32)30-25(33)35-22;1-16(20-3-2-4-21(29-20)18-8-12-34-15-18)27-14-17-6-10-31(11-7-17)24-26-9-5-19(28-24)13-22-23(32)30-25(33)35-22;31-21-14-23(32)34-22(21)13-18-7-10-26-25(28-18)30-11-8-16(9-12-30)15-27-24(33)20-6-5-17-3-1-2-4-19(17)29-20;25-17-3-4-18(20-2-1-11-34-20)29-19(17)14-26-13-15-6-9-31(10-7-15)23-27-8-5-16(28-23)12-21-22(32)30-24(33)35-21;29-22-21(32-24(30)27-22)15-19-6-10-25-23(26-19)28-11-7-16(8-12-28)2-1-3-17-4-5-20-18(14-17)9-13-31-20/h1-3,6-7,10-12,15-16,27H,4-5,8-9,13-14H2,(H,30,32,33);1-4,7-8,11-12,15-16,27H,5-6,9-10,13-14H2,(H,30,32,33);2-5,8-9,12-13,15-17,27H,6-7,10-11,14H2,1H3,(H,30,32,33);1-7,10,13,16H,8-9,11-12,14-15H2,(H,27,33);1-5,8,11-12,15,26H,6-7,9-10,13-14H2,(H,30,32,33);4-6,9-10,13-16H,1-3,7-8,11-12H2,(H,27,29,30)/b2*22-12-;2*22-13-;21-12-;21-15-
InChIKeyNJKLKIBZHRVWNE-KEVKUXNRSA-N
MW2942.58 g/mol
LogP25.47
Rot. Bonds39

About (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159797987) has the molecular formula C148H144F3N31O15S9 and a molecular weight of 2942.58 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID159797987
Molecular FormulaC148H144F3N31O15S9
Molecular Weight2942.58 g/mol
Exact Mass2939.89
IUPAC Name(5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(NCC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1)c1cccc(-c2ccsc2)n1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNC(=O)c4ccc5ccccc5n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc5occc5c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4c(F)cccc4-c4ccsc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cc(-c5ccsc5)ccc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4nc(-c5ccco5)ccc4F)CC3)n2)S1
InChIInChI=1S/2C25H24FN5O2S2.C25H26N6O2S2.C25H23N5O3S.C24H23FN6O3S.C24H24N4O3S/c26-21-2-1-17(18-6-10-34-15-18)11-19(21)14-27-13-16-4-8-31(9-5-16)24-28-7-3-20(29-24)12-22-23(32)30-25(33)35-22;26-21-3-1-2-19(17-7-11-34-15-17)20(21)14-27-13-16-5-9-31(10-6-16)24-28-8-4-18(29-24)12-22-23(32)30-25(33)35-22;1-16(20-3-2-4-21(29-20)18-8-12-34-15-18)27-14-17-6-10-31(11-7-17)24-26-9-5-19(28-24)13-22-23(32)30-25(33)35-22;31-21-14-23(32)34-22(21)13-18-7-10-26-25(28-18)30-11-8-16(9-12-30)15-27-24(33)20-6-5-17-3-1-2-4-19(17)29-20;25-17-3-4-18(20-2-1-11-34-20)29-19(17)14-26-13-15-6-9-31(10-7-15)23-27-8-5-16(28-23)12-21-22(32)30-24(33)35-21;29-22-21(32-24(30)27-22)15-19-6-10-25-23(26-19)28-11-7-16(8-12-28)2-1-3-17-4-5-20-18(14-17)9-13-31-20/h1-3,6-7,10-12,15-16,27H,4-5,8-9,13-14H2,(H,30,32,33);1-4,7-8,11-12,15-16,27H,5-6,9-10,13-14H2,(H,30,32,33);2-5,8-9,12-13,15-17,27H,6-7,10-11,14H2,1H3,(H,30,32,33);1-7,10,13,16H,8-9,11-12,14-15H2,(H,27,33);1-5,8,11-12,15,26H,6-7,9-10,13-14H2,(H,30,32,33);4-6,9-10,13-16H,1-3,7-8,11-12H2,(H,27,29,30)/b2*22-12-;2*22-13-;21-12-;21-15-
InChIKeyNJKLKIBZHRVWNE-KEVKUXNRSA-N
XLogP25.47
TPSA581.28 Ų
H-Bond Donors10
H-Bond Acceptors49
Rotatable Bonds39
Heavy Atoms206
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002942.58
LogP ≤ 525.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1049

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'}

Analyze (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159797987) is (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(NCC1CCN(c2nccc(/C=C3\SC(=O)NC3=O)n2)CC1)c1cccc(-c2ccsc2)n1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CNC(=O)c4ccc5ccccc5n4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc5occc5c4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4c(F)cccc4-c4ccsc4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cc(-c5ccsc5)ccc4F)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4nc(-c5ccco5)ccc4F)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NJKLKIBZHRVWNE-KEVKUXNRSA-N. The full InChI is InChI=1S/2C25H24FN5O2S2.C25H26N6O2S2.C25H23N5O3S.C24H23FN6O3S.C24H24N4O3S/c26-21-2-1-17(18-6-10-34-15-18)11-19(21)14-27-13-16-4-8-31(9-5-16)24-28-7-3-20(29-24)12-22-23(32)30-25(33)35-22;26-21-3-1-2-19(17-7-11-34-15-17)20(21)14-27-13-16-5-9-31(10-6-16)24-28-8-4-18(29-24)12-22-23(32)30-25(33)35-22;1-16(20-3-2-4-21(29-20)18-8-12-34-15-18)27-14-17-6-10-31(11-7-17)24-26-9-5-19(28-24)13-22-23(32)30-25(33)35-22;31-21-14-23(32)34-22(21)13-18-7-10-26-25(28-18)30-11-8-16(9-12-30)15-27-24(33)20-6-5-17-3-1-2-4-19(17)29-20;25-17-3-4-18(20-2-1-11-34-20)29-19(17)14-26-13-15-6-9-31(10-7-15)23-27-8-5-16(28-23)12-21-22(32)30-24(33)35-21;29-22-21(32-24(30)27-22)15-19-6-10-25-23(26-19)28-11-7-16(8-12-28)2-1-3-17-4-5-20-18(14-17)9-13-31-20/h1-3,6-7,10-12,15-16,27H,4-5,8-9,13-14H2,(H,30,32,33);1-4,7-8,11-12,15-16,27H,5-6,9-10,13-14H2,(H,30,32,33);2-5,8-9,12-13,15-17,27H,6-7,10-11,14H2,1H3,(H,30,32,33);1-7,10,13,16H,8-9,11-12,14-15H2,(H,27,33);1-5,8,11-12,15,26H,6-7,9-10,13-14H2,(H,30,32,33);4-6,9-10,13-16H,1-3,7-8,11-12H2,(H,27,29,30)/b2*22-12-;2*22-13-;21-12-;21-15-.
What are the key properties of (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 2942.58 g/mol, XLogP of 25.47, 39 rotatable bonds, 10 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[3-(1-benzofuran-5-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;N-[[1-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]quinoline-2-carboxamide;(5Z)-5-[[2-[4-[[[3-fluoro-6-(furan-2-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[1-(6-thiophen-3-yl-2-pyridinyl)ethylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159797987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).