(5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C81H80N12O9S4 — CID 160888507

About (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 160888507) has the molecular formula C81H80N12O9S4 and a molecular weight of 1493.87 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 160888507
• Molecular Formula: C81H80N12O9S4
• Molecular Weight: 1493.87 g/mol
• Exact Mass: 1492.51
• IUPAC Name: (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccc6c(c5)OCO6)n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4ccoc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4ccsc4)CC3)n2)S1
• InChI: InChI=1S/C29H28N4O4S.C26H26N4O3S.C26H26N4O2S2/c34-24-15-29(35)38-27(24)14-21-10-11-30-28(33-21)12-18-4-7-20(8-5-18)31-16-22-2-1-3-23(32-22)19-6-9-25-26(13-19)37-17-36-25;2*31-22-14-25(32)34-23(22)13-21-7-10-27-24(30-21)12-17-3-5-20(6-4-17)29-15-18-2-1-9-28-26(18)19-8-11-33-16-19/h1-3,6,9-11,13-14,18,20,31H,4-5,7-8,12,15-17H2;2*1-2,7-11,13,16-17,20,29H,3-6,12,14-15H2/b27-14-;2*23-13-
• InChIKey: SNYLOCRESKNZEA-QTVVVGDASA-N
• XLogP: 14.39
• TPSA: 286.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.87
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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 (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 160888507) is (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccc6c(c5)OCO6)n4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4ccoc4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccnc4-c4ccsc4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is SNYLOCRESKNZEA-QTVVVGDASA-N. The full InChI is InChI=1S/C29H28N4O4S.C26H26N4O3S.C26H26N4O2S2/c34-24-15-29(35)38-27(24)14-21-10-11-30-28(33-21)12-18-4-7-20(8-5-18)31-16-22-2-1-3-23(32-22)19-6-9-25-26(13-19)37-17-36-25;2*31-22-14-25(32)34-23(22)13-21-7-10-27-24(30-21)12-17-3-5-20(6-4-17)29-15-18-2-1-9-28-26(18)19-8-11-33-16-19/h1-3,6,9-11,13-14,18,20,31H,4-5,7-8,12,15-17H2;2*1-2,7-11,13,16-17,20,29H,3-6,12,14-15H2/b27-14-;2*23-13-.

What are the key properties of (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 1493.87 g/mol, XLogP of 14.39, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[[4-[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[[2-(furan-3-yl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(2-thiophen-3-yl-3-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 160888507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).