3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C26H26N4O2S3 — CID 5060516

About 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 5060516) has the molecular formula C26H26N4O2S3 and a molecular weight of 522.72 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 5060516
• Molecular Formula: C26H26N4O2S3
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.12
• IUPAC Name: 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCC(C)CC3)nc21
• InChI: InChI=1S/C26H26N4O2S3/c1-17-12-14-28(15-13-17)21(31)16-34-25-27-23-22(24(32)29(25)19-9-4-3-5-10-19)35-26(33)30(23)20-11-7-6-8-18(20)2/h3-11,17H,12-16H2,1-2H3
• InChIKey: HUDVBRJXTLHQHE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 60.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 5060516) is 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCC(C)CC3)nc21.

What is the InChIKey of 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is HUDVBRJXTLHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S3/c1-17-12-14-28(15-13-17)21(31)16-34-25-27-23-22(24(32)29(25)19-9-4-3-5-10-19)35-26(33)30(23)20-11-7-6-8-18(20)2/h3-11,17H,12-16H2,1-2H3.

What are the key properties of 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 522.72 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 5060516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).