3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H31N5O3S2 — CID 3803194

About 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3803194) has the molecular formula C28H31N5O3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3803194
• Molecular Formula: C28H31N5O3S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.19
• IUPAC Name: 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=Cc2c(N3CCN(c4ccccc4OC)CC3)nc3ccc(C)cn3c2=O)SC1=S
• InChI: InChI=1S/C28H31N5O3S2/c1-4-5-12-32-27(35)23(38-28(32)37)17-20-25(29-24-11-10-19(2)18-33(24)26(20)34)31-15-13-30(14-16-31)21-8-6-7-9-22(21)36-3/h6-11,17-18H,4-5,12-16H2,1-3H3
• InChIKey: SROZLBFUWIBGSO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 70.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
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-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3803194) is 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=Cc2c(N3CCN(c4ccccc4OC)CC3)nc3ccc(C)cn3c2=O)SC1=S.

What is the InChIKey of 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SROZLBFUWIBGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S2/c1-4-5-12-32-27(35)23(38-28(32)37)17-20-25(29-24-11-10-19(2)18-33(24)26(20)34)31-15-13-30(14-16-31)21-8-6-7-9-22(21)36-3/h6-11,17-18H,4-5,12-16H2,1-3H3.

What are the key properties of 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 549.72 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3803194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).