1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one

C24H18N2O3S — CID 7354098

About 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one

1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one (PubChem CID 7354098) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one
• PubChem CID: 7354098
• Molecular Formula: C24H18N2O3S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.10
• IUPAC Name: 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one
• SMILES: COc1ccc(C(=O)CC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1
• InChI: InChI=1S/C24H18N2O3S/c1-28-19-14-12-18(13-15-19)22(27)11-4-5-16-30-24-26-25-23(29-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-10,12-15H,11,16H2,1H3
• InChIKey: WONSGZLNABABQT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 65.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one?

The IUPAC name of 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one (CID 7354098) is 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one.

What is the SMILES notation for 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one?

The canonical SMILES for 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one is COc1ccc(C(=O)CC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one?

The InChIKey is WONSGZLNABABQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-28-19-14-12-18(13-15-19)22(27)11-4-5-16-30-24-26-25-23(29-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-10,12-15H,11,16H2,1H3.

What are the key properties of 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one?

1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one has a molecular weight of 414.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one is sourced from PubChem (CID 7354098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).