(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C53H51F2N7O4S4 — CID 161408645

IUPAC(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4cccs4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccsc4)CC3)n2)S1
InChIInChI=1S/C27H26FN3O2S2.C26H25FN4O2S2/c28-19-6-5-18(22(13-19)24-2-1-11-34-24)16-30-20-7-3-17(4-8-20)12-26-29-10-9-21(31-26)14-25-23(32)15-27(33)35-25;27-19-4-3-17(22(12-19)18-8-10-34-15-18)14-29-20-5-1-16(2-6-20)11-24-28-9-7-21(30-24)13-23-25(32)31-26(33)35-23/h1-2,5-6,9-11,13-14,17,20,30H,3-4,7-8,12,15-16H2;3-4,7-10,12-13,15-16,20,29H,1-2,5-6,11,14H2,(H,31,32,33)/b25-14-;23-13-
InChIKeyVVEIYIDNRDTKLN-VVXJBHSPSA-N
MW1016.30 g/mol
LogP11.37
Rot. Bonds14

About (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 161408645) has the molecular formula C53H51F2N7O4S4 and a molecular weight of 1016.30 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID161408645
Molecular FormulaC53H51F2N7O4S4
Molecular Weight1016.30 g/mol
Exact Mass1015.29
IUPAC Name(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4cccs4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccsc4)CC3)n2)S1
InChIInChI=1S/C27H26FN3O2S2.C26H25FN4O2S2/c28-19-6-5-18(22(13-19)24-2-1-11-34-24)16-30-20-7-3-17(4-8-20)12-26-29-10-9-21(31-26)14-25-23(32)15-27(33)35-25;27-19-4-3-17(22(12-19)18-8-10-34-15-18)14-29-20-5-1-16(2-6-20)11-24-28-9-7-21(30-24)13-23-25(32)31-26(33)35-23/h1-2,5-6,9-11,13-14,17,20,30H,3-4,7-8,12,15-16H2;3-4,7-10,12-13,15-16,20,29H,1-2,5-6,11,14H2,(H,31,32,33)/b25-14-;23-13-
InChIKeyVVEIYIDNRDTKLN-VVXJBHSPSA-N
XLogP11.37
TPSA155.93 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.30
LogP ≤ 511.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione with MolForge

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Related Compounds

(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
CID 66571553
(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
CID 66571554
(5Z)-5-[[2-[[4-[(3-fluoro-6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 72201541
5-[[2-[4-[[(2-Fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144966
5-[[2-[4-[[(2-Fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144967
(5E)-5-[[2-[4-[[(2-fluoro-5-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077778
(5E)-5-[[2-[4-[[(2-fluoro-6-thiophen-3-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89077855
(5E)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89543762
(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89543808
(5E)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89543810
(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89556218
(5Z)-5-[[2-[4-[[[2-(1-benzothiophen-3-yl)-5-fluoro-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 117716363

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 161408645) is (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4cccs4)CC3)n2)S1.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4ccc(F)cc4-c4ccsc4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is VVEIYIDNRDTKLN-VVXJBHSPSA-N. The full InChI is InChI=1S/C27H26FN3O2S2.C26H25FN4O2S2/c28-19-6-5-18(22(13-19)24-2-1-11-34-24)16-30-20-7-3-17(4-8-20)12-26-29-10-9-21(31-26)14-25-23(32)15-27(33)35-25;27-19-4-3-17(22(12-19)18-8-10-34-15-18)14-29-20-5-1-16(2-6-20)11-24-28-9-7-21(30-24)13-23-25(32)31-26(33)35-23/h1-2,5-6,9-11,13-14,17,20,30H,3-4,7-8,12,15-16H2;3-4,7-10,12-13,15-16,20,29H,1-2,5-6,11,14H2,(H,31,32,33)/b25-14-;23-13-.
What are the key properties of (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 1016.30 g/mol, XLogP of 11.37, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-3-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[[4-[(4-fluoro-2-thiophen-2-ylphenyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 161408645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).