3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C24H27N3O4S2 — CID 42667058

About 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 42667058) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 42667058
• Molecular Formula: C24H27N3O4S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.14
• IUPAC Name: 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCCCc1ccc(C(=O)CSc2nnc(NC(=O)c3cc(OC)cc(OC)c3)s2)cc1
• InChI: InChI=1S/C24H27N3O4S2/c1-4-5-6-7-16-8-10-17(11-9-16)21(28)15-32-24-27-26-23(33-24)25-22(29)18-12-19(30-2)14-20(13-18)31-3/h8-14H,4-7,15H2,1-3H3,(H,25,26,29)
• InChIKey: YROFFPHXULIPRQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 42667058) is 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCCCCc1ccc(C(=O)CSc2nnc(NC(=O)c3cc(OC)cc(OC)c3)s2)cc1.

What is the InChIKey of 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is YROFFPHXULIPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-4-5-6-7-16-8-10-17(11-9-16)21(28)15-32-24-27-26-23(33-24)25-22(29)18-12-19(30-2)14-20(13-18)31-3/h8-14H,4-7,15H2,1-3H3,(H,25,26,29).

What are the key properties of 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 485.63 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-[5-[2-oxo-2-(4-pentylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 42667058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).