tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C87H101ClN15O16P3S6 — CID 159739371

About tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159739371) has the molecular formula C87H101ClN15O16P3S6 and a molecular weight of 1933.63 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 159739371
• Molecular Formula: C87H101ClN15O16P3S6
• Molecular Weight: 1933.63 g/mol
• Exact Mass: 1931.48
• IUPAC Name: tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)(C)OC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Cc2nccc(/C=C3\SC(=O)N(COP(C)(C)=O)C3=O)n2)CC1.CP(C)(=O)OCCl.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)S1.O=C1S/C(=C\c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)C(=O)N1COP(=O)(O)O
• InChI: InChI=1S/C33H40N5O6PS2.C26H28N5O6PS2.C25H25N5O2S2.C3H8ClO2P/c1-33(2,3)44-31(40)37(19-25-7-6-8-27(35-25)23-14-16-46-20-23)26-11-9-22(10-12-26)17-29-34-15-13-24(36-29)18-28-30(39)38(32(41)47-28)21-43-45(4,5)42;32-25-23(40-26(33)31(25)16-37-38(34,35)36)13-20-8-10-27-24(30-20)12-17-4-6-19(7-5-17)28-14-21-2-1-3-22(29-21)18-9-11-39-15-18;31-24-22(34-25(32)30-24)13-19-8-10-26-23(29-19)12-16-4-6-18(7-5-16)27-14-20-2-1-3-21(28-20)17-9-11-33-15-17;1-7(2,5)6-3-4/h6-8,13-16,18,20,22,26H,9-12,17,19,21H2,1-5H3;1-3,8-11,13,15,17,19,28H,4-7,12,14,16H2,(H2,34,35,36);1-3,8-11,13,15-16,18,27H,4-7,12,14H2,(H,30,31,32);3H2,1-2H3/b28-18-;23-13-;22-13-
• InChIKey: NCGDPRRKLDKLNY-HGVOLTRASA-N
• XLogP: 18.83
• TPSA: 409.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.63
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159739371) is tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)(C)OC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Cc2nccc(/C=C3\SC(=O)N(COP(C)(C)=O)C3=O)n2)CC1.CP(C)(=O)OCCl.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)S1.O=C1S/C(=C\c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)C(=O)N1COP(=O)(O)O.

What is the InChIKey of tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NCGDPRRKLDKLNY-HGVOLTRASA-N. The full InChI is InChI=1S/C33H40N5O6PS2.C26H28N5O6PS2.C25H25N5O2S2.C3H8ClO2P/c1-33(2,3)44-31(40)37(19-25-7-6-8-27(35-25)23-14-16-46-20-23)26-11-9-22(10-12-26)17-29-34-15-13-24(36-29)18-28-30(39)38(32(41)47-28)21-43-45(4,5)42;32-25-23(40-26(33)31(25)16-37-38(34,35)36)13-20-8-10-27-24(30-20)12-17-4-6-19(7-5-17)28-14-21-2-1-3-22(29-21)18-9-11-39-15-18;31-24-22(34-25(32)30-24)13-19-8-10-26-23(29-19)12-16-4-6-18(7-5-16)27-14-20-2-1-3-21(28-20)17-9-11-33-15-17;1-7(2,5)6-3-4/h6-8,13-16,18,20,22,26H,9-12,17,19,21H2,1-5H3;1-3,8-11,13,15,17,19,28H,4-7,12,14,16H2,(H2,34,35,36);1-3,8-11,13,15-16,18,27H,4-7,12,14H2,(H,30,31,32);3H2,1-2H3/b28-18-;23-13-;22-13-;.

What are the key properties of tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 1933.63 g/mol, XLogP of 18.83, 29 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[(Z)-[3-(dimethylphosphoryloxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrimidin-2-yl]methyl]cyclohexyl]-N-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamate;chloro(dimethylphosphoryloxy)methane;[(5Z)-2,4-dioxo-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-3-yl]methyl dihydrogen phosphate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159739371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).