3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one

C22H26N4O2S2 — CID 23848270

About 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one

3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one (PubChem CID 23848270) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one.

Molecular Properties

• Compound Name: 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one
• PubChem CID: 23848270
• Molecular Formula: C22H26N4O2S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.15
• IUPAC Name: 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one
• SMILES: CCCCn1c(=O)cc(-c2c(N3CCC(C)CC3)nc3ccccn3c2=O)sc1=S
• InChI: InChI=1S/C22H26N4O2S2/c1-3-4-10-26-18(27)14-16(30-22(26)29)19-20(24-12-8-15(2)9-13-24)23-17-7-5-6-11-25(17)21(19)28/h5-7,11,14-15H,3-4,8-10,12-13H2,1-2H3
• InChIKey: SSDOCKDUWDMRAR-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 59.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ester_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one?

The IUPAC name of 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one (CID 23848270) is 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one.

What is the SMILES notation for 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one?

The canonical SMILES for 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one is CCCCn1c(=O)cc(-c2c(N3CCC(C)CC3)nc3ccccn3c2=O)sc1=S.

What is the InChIKey of 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one?

The InChIKey is SSDOCKDUWDMRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-3-4-10-26-18(27)14-16(30-22(26)29)19-20(24-12-8-15(2)9-13-24)23-17-7-5-6-11-25(17)21(19)28/h5-7,11,14-15H,3-4,8-10,12-13H2,1-2H3.

What are the key properties of 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one?

3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one has a molecular weight of 442.61 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one is sourced from PubChem (CID 23848270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).