4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

C31H29N3O2S2 — CID 171146053

About 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one

4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (PubChem CID 171146053) has the molecular formula C31H29N3O2S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• PubChem CID: 171146053
• Molecular Formula: C31H29N3O2S2
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.17
• IUPAC Name: 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
• SMILES: Cc1ccc(-c2sc(=S)n3c4ccccc4c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)c23)cc1
• InChI: InChI=1S/C31H29N3O2S2/c1-21-11-13-24(14-12-21)28-29-33(30(36)25-9-5-6-10-26(25)34(29)31(37)38-28)20-27(35)32-17-15-23(16-18-32)19-22-7-3-2-4-8-22/h2-14,23H,15-20H2,1H3
• InChIKey: QZQOIDWYIGTCEG-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 46.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one (CID 171146053) is 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one.

What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is Cc1ccc(-c2sc(=S)n3c4ccccc4c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)c23)cc1.

What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

The InChIKey is QZQOIDWYIGTCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2S2/c1-21-11-13-24(14-12-21)28-29-33(30(36)25-9-5-6-10-26(25)34(29)31(37)38-28)20-27(35)32-17-15-23(16-18-32)19-22-7-3-2-4-8-22/h2-14,23H,15-20H2,1H3.

What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one?

4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one has a molecular weight of 539.73 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one is sourced from PubChem (CID 171146053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).