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

C20H26N4O2S — CID 58312752

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

(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 58312752) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 58312752
• Molecular Formula: C20H26N4O2S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.18
• IUPAC Name: (5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCN4)CC3)n2)S1
• InChI: InChI=1S/C20H26N4O2S/c25-17-13-19(26)27-18(17)12-16-5-9-22-20(23-16)24-10-6-14(7-11-24)2-1-3-15-4-8-21-15/h5,9,12,14-15,21H,1-4,6-8,10-11,13H2/b18-12-
• InChIKey: VXWOXWIYBJZLRX-PDGQHHTCSA-N
• XLogP: 2.80
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
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-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 58312752) is (5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2ccnc(N3CCC(CCCC4CCN4)CC3)n2)S1.

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

The InChIKey is VXWOXWIYBJZLRX-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-17-13-19(26)27-18(17)12-16-5-9-22-20(23-16)24-10-6-14(7-11-24)2-1-3-15-4-8-21-15/h5,9,12,14-15,21H,1-4,6-8,10-11,13H2/b18-12-.

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

(5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 386.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[3-(azetidin-2-yl)propyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 58312752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).