(5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

C26H34N4O2S2 — CID 98155758

About (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 98155758) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 98155758
• Molecular Formula: C26H34N4O2S2
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.21
• IUPAC Name: (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C26H34N4O2S2/c1-4-5-6-7-9-13-30-25(32)21(34-26(30)33)15-20-23(28-16-18(2)14-19(3)17-28)27-22-11-8-10-12-29(22)24(20)31/h8,10-12,15,18-19H,4-7,9,13-14,16-17H2,1-3H3/b21-15-/t18-,19-/m0/s1
• InChIKey: WARGEKXGCNEWHN-ICQVEAKNSA-N
• XLogP: 5.35
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 98155758) is (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WARGEKXGCNEWHN-ICQVEAKNSA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-4-5-6-7-9-13-30-25(32)21(34-26(30)33)15-20-23(28-16-18(2)14-19(3)17-28)27-22-11-8-10-12-29(22)24(20)31/h8,10-12,15,18-19H,4-7,9,13-14,16-17H2,1-3H3/b21-15-/t18-,19-/m0/s1.

What are the key properties of (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.72 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 98155758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).