(5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C28H28N4O2S — CID 159024322

About (5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 159024322) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 159024322
• Molecular Formula: C28H28N4O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.19
• IUPAC Name: (5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5ccccc5)cn4)CC3)n2)S1
• InChI: InChI=1S/C28H28N4O2S/c33-25-18-27(34)35-26(25)17-24-11-14-29-28(31-24)32-15-12-20(13-16-32)5-4-8-23-10-9-22(19-30-23)21-6-2-1-3-7-21/h1-3,6-7,9-11,14,17,19-20H,4-5,8,12-13,15-16,18H2/b26-17-
• InChIKey: MFZXLWBTGXRUSI-ONUIUJJFSA-N
• XLogP: 5.35
• TPSA: 76.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 159024322) is (5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4ccc(-c5ccccc5)cn4)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is MFZXLWBTGXRUSI-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H28N4O2S/c33-25-18-27(34)35-26(25)17-24-11-14-29-28(31-24)32-15-12-20(13-16-32)5-4-8-23-10-9-22(19-30-23)21-6-2-1-3-7-21/h1-3,6-7,9-11,14,17,19-20H,4-5,8,12-13,15-16,18H2/b26-17-.

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

(5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 484.63 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[3-(5-phenyl-2-pyridinyl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 159024322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).