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

C24H29N5O3S2 — CID 3848410

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

3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3848410) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3848410
• Molecular Formula: C24H29N5O3S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.17
• IUPAC Name: 3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccn2c(=O)c(C=C3SC(=S)N(C4CCCC4)C3=O)c(N3CCN(CCO)CC3)nc12
• InChI: InChI=1S/C24H29N5O3S2/c1-16-5-4-8-28-20(16)25-21(27-11-9-26(10-12-27)13-14-30)18(22(28)31)15-19-23(32)29(24(33)34-19)17-6-2-3-7-17/h4-5,8,15,17,30H,2-3,6-7,9-14H2,1H3
• InChIKey: SVJOTWQPMGNRQJ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3848410) is 3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccn2c(=O)c(C=C3SC(=S)N(C4CCCC4)C3=O)c(N3CCN(CCO)CC3)nc12.

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

The InChIKey is SVJOTWQPMGNRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-16-5-4-8-28-20(16)25-21(27-11-9-26(10-12-27)13-14-30)18(22(28)31)15-19-23(32)29(24(33)34-19)17-6-2-3-7-17/h4-5,8,15,17,30H,2-3,6-7,9-14H2,1H3.

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

3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 499.66 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3848410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).