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

C25H26N6O2S — CID 161484551

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

(5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 161484551) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 161484551
• Molecular Formula: C25H26N6O2S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.18
• IUPAC Name: (5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cccnc4-c4ccn[nH]4)CC3)n2)S1
• InChI: InChI=1S/C25H26N6O2S/c32-21-16-23(33)34-22(21)15-19-6-11-27-25(29-19)31-13-8-17(9-14-31)3-1-4-18-5-2-10-26-24(18)20-7-12-28-30-20/h2,5-7,10-12,15,17H,1,3-4,8-9,13-14,16H2,(H,28,30)/b22-15-
• InChIKey: NDDDRYNYYPTAFG-JCMHNJIXSA-N
• XLogP: 4.07
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 161484551) is (5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-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-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCc4cccnc4-c4ccn[nH]4)CC3)n2)S1.

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

The InChIKey is NDDDRYNYYPTAFG-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H26N6O2S/c32-21-16-23(33)34-22(21)15-19-6-11-27-25(29-19)31-13-8-17(9-14-31)3-1-4-18-5-2-10-26-24(18)20-7-12-28-30-20/h2,5-7,10-12,15,17H,1,3-4,8-9,13-14,16H2,(H,28,30)/b22-15-.

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

(5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 474.59 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[3-[2-(1H-pyrazol-5-yl)-3-pyridinyl]propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 161484551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).