5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one

C32H29N5O4S2 — CID 4628206

About 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4628206) has the molecular formula C32H29N5O4S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4628206
• Molecular Formula: C32H29N5O4S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.17
• IUPAC Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(Cc4ccccc4)C3=O)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12
• InChI: InChI=1S/C32H29N5O4S2/c1-21-6-5-11-36-28(21)33-29(35-14-12-34(13-15-35)18-23-9-10-25-26(16-23)41-20-40-25)24(30(36)38)17-27-31(39)37(32(42)43-27)19-22-7-3-2-4-8-22/h2-11,16-17H,12-15,18-20H2,1H3
• InChIKey: RBTXOIOHDLJUIR-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 79.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	4.46
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]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4628206) is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(Cc4ccccc4)C3=O)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12.

What is the InChIKey of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RBTXOIOHDLJUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4S2/c1-21-6-5-11-36-28(21)33-29(35-14-12-34(13-15-35)18-23-9-10-25-26(16-23)41-20-40-25)24(30(36)38)17-27-31(39)37(32(42)43-27)19-22-7-3-2-4-8-22/h2-11,16-17H,12-15,18-20H2,1H3.

What are the key properties of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 611.75 g/mol, XLogP of 4.46, 6 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]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4628206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).