3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one

C20H18N4O6S — CID 86964683

About 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one

3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 86964683) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
• PubChem CID: 86964683
• Molecular Formula: C20H18N4O6S
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.09
• IUPAC Name: 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
• SMILES: COc1ccc(Cc2nnc(SCCCn3c(=O)oc4ccc([N+](=O)[O-])cc43)o2)cc1
• InChI: InChI=1S/C20H18N4O6S/c1-28-15-6-3-13(4-7-15)11-18-21-22-19(30-18)31-10-2-9-23-16-12-14(24(26)27)5-8-17(16)29-20(23)25/h3-8,12H,2,9-11H2,1H3
• InChIKey: AVXOECKPYSKLLP-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 126.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?

The IUPAC name of 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one (CID 86964683) is 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one is COc1ccc(Cc2nnc(SCCCn3c(=O)oc4ccc([N+](=O)[O-])cc43)o2)cc1.

What is the InChIKey of 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?

The InChIKey is AVXOECKPYSKLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-28-15-6-3-13(4-7-15)11-18-21-22-19(30-18)31-10-2-9-23-16-12-14(24(26)27)5-8-17(16)29-20(23)25/h3-8,12H,2,9-11H2,1H3.

What are the key properties of 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?

3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 442.45 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 86964683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).