(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C105H105F6N17O9S6 — CID 162245501

About (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 162245501) has the molecular formula C105H105F6N17O9S6 and a molecular weight of 2055.49 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 162245501
• Molecular Formula: C105H105F6N17O9S6
• Molecular Weight: 2055.49 g/mol
• Exact Mass: 2053.65
• IUPAC Name: (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: CSc1nccc(CCCC2CCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)n1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)C1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccnc(-c5ccc(C(F)(F)F)s5)c4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ncccc4-c4cccs4)CC3)n2)S1
• InChI: InChI=1S/C30H29F3N4O3.C27H25F3N4O2S2.C26H26N4O2S2.C22H25N5O2S2/c31-30(32,33)40-26-8-2-6-22(18-26)28-21(7-3-12-34-28)5-1-4-20-10-14-37(15-11-20)29-35-13-9-24(36-29)16-23-17-25(38)19-27(23)39;28-27(29,30)24-5-4-22(37-24)20-14-18(6-10-31-20)3-1-2-17-8-12-34(13-9-17)26-32-11-7-19(33-26)15-23-21(35)16-25(36)38-23;31-22-17-25(32)34-24(22)16-19-8-12-28-26(29-19)30-13-9-18(10-14-30)4-1-6-21-20(5-2-11-27-21)23-7-3-15-33-23;1-30-22-24-10-5-16(26-22)4-2-3-15-7-11-27(12-8-15)21-23-9-6-17(25-21)13-19-18(28)14-20(29)31-19/h2-3,6-9,12-13,16,18,20H,1,4-5,10-11,14-15,17,19H2;4-7,10-11,14-15,17H,1-3,8-9,12-13,16H2;2-3,5,7-8,11-12,15-16,18H,1,4,6,9-10,13-14,17H2;5-6,9-10,13,15H,2-4,7-8,11-12,14H2,1H3/b23-16+;23-15-;24-16-;19-13-
• InChIKey: ZXGYIXCTYOIAGT-VHXIQZIASA-N
• XLogP: 21.64
• TPSA: 326.32 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.49
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

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-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 162245501) is (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CSc1nccc(CCCC2CCN(c3nccc(/C=C4\SC(=O)CC4=O)n3)CC2)n1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)C1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccnc(-c5ccc(C(F)(F)F)s5)c4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ncccc4-c4cccs4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is ZXGYIXCTYOIAGT-VHXIQZIASA-N. The full InChI is InChI=1S/C30H29F3N4O3.C27H25F3N4O2S2.C26H26N4O2S2.C22H25N5O2S2/c31-30(32,33)40-26-8-2-6-22(18-26)28-21(7-3-12-34-28)5-1-4-20-10-14-37(15-11-20)29-35-13-9-24(36-29)16-23-17-25(38)19-27(23)39;28-27(29,30)24-5-4-22(37-24)20-14-18(6-10-31-20)3-1-2-17-8-12-34(13-9-17)26-32-11-7-19(33-26)15-23-21(35)16-25(36)38-23;31-22-17-25(32)34-24(22)16-19-8-12-28-26(29-19)30-13-9-18(10-14-30)4-1-6-21-20(5-2-11-27-21)23-7-3-15-33-23;1-30-22-24-10-5-16(26-22)4-2-3-15-7-11-27(12-8-15)21-23-9-6-17(25-21)13-19-18(28)14-20(29)31-19/h2-3,6-9,12-13,16,18,20H,1,4-5,10-11,14-15,17,19H2;4-7,10-11,14-15,17H,1-3,8-9,12-13,16H2;2-3,5,7-8,11-12,15-16,18H,1,4,6,9-10,13-14,17H2;5-6,9-10,13,15H,2-4,7-8,11-12,14H2,1H3/b23-16+;23-15-;24-16-;19-13-.

What are the key properties of (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2055.49 g/mol, XLogP of 21.64, 29 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[3-(2-methylsulfanylpyrimidin-4-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-[3-(3-thiophen-2-yl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(4E)-4-[[2-[4-[3-[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]cyclopentane-1,3-dione;(5Z)-5-[[2-[4-[3-[2-[5-(trifluoromethyl)thiophen-2-yl]-4-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 162245501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).