5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one

C29H29N5O4S2 — CID 3291190

About 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3291190) has the molecular formula C29H29N5O4S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3291190
• Molecular Formula: C29H29N5O4S2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.17
• IUPAC Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC(=S)N1C1CCCC1
• InChI: InChI=1S/C29H29N5O4S2/c35-27-21(16-24-28(36)34(29(39)40-24)20-5-1-2-6-20)26(30-25-7-3-4-10-33(25)27)32-13-11-31(12-14-32)17-19-8-9-22-23(15-19)38-18-37-22/h3-4,7-10,15-16,20H,1-2,5-6,11-14,17-18H2
• InChIKey: CWDITADPICJRCY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 79.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3291190) is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC(=S)N1C1CCCC1.

What is the InChIKey of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CWDITADPICJRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S2/c35-27-21(16-24-28(36)34(29(39)40-24)20-5-1-2-6-20)26(30-25-7-3-4-10-33(25)27)32-13-11-31(12-14-32)17-19-8-9-22-23(15-19)38-18-37-22/h3-4,7-10,15-16,20H,1-2,5-6,11-14,17-18H2.

What are the key properties of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 575.72 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-cyclopentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3291190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).