3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H26N4O3S2 — CID 3381664

About 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3381664) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3381664
• Molecular Formula: C22H26N4O3S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.14
• IUPAC Name: 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=Cc2c(NC3CCC(C)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C22H26N4O3S2/c1-14-6-8-15(9-7-14)23-19-16(20(27)25-10-4-3-5-18(25)24-19)13-17-21(28)26(11-12-29-2)22(30)31-17/h3-5,10,13-15,23H,6-9,11-12H2,1-2H3
• InChIKey: MBLMDSLZLYBWOH-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3381664) is 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2c(NC3CCC(C)CC3)nc3ccccn3c2=O)SC1=S.

What is the InChIKey of 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MBLMDSLZLYBWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-14-6-8-15(9-7-14)23-19-16(20(27)25-10-4-3-5-18(25)24-19)13-17-21(28)26(11-12-29-2)22(30)31-17/h3-5,10,13-15,23H,6-9,11-12H2,1-2H3.

What are the key properties of 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 458.61 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-5-[[2-[(4-methylcyclohexyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3381664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).