6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide

C24H25N5O4S — CID 55473319

About 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide

6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide (PubChem CID 55473319) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
• PubChem CID: 55473319
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide
• SMILES: COc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCCCCC(N)=O)n2)c1
• InChI: InChI=1S/C24H25N5O4S/c1-32-17-9-7-8-16(14-17)22-27-21(33-28-22)15-34-24-26-19-11-5-4-10-18(19)23(31)29(24)13-6-2-3-12-20(25)30/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H2,25,30)
• InChIKey: NKXBJSJAODATDH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?

The IUPAC name of 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide (CID 55473319) is 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide.

What is the SMILES notation for 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?

The canonical SMILES for 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide is COc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCCCCC(N)=O)n2)c1.

What is the InChIKey of 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?

The InChIKey is NKXBJSJAODATDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-32-17-9-7-8-16(14-17)22-27-21(33-28-22)15-34-24-26-19-11-5-4-10-18(19)23(31)29(24)13-6-2-3-12-20(25)30/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H2,25,30).

What are the key properties of 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide?

6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide has a molecular weight of 479.56 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-oxoquinazolin-3-yl]hexanamide is sourced from PubChem (CID 55473319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).