2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide

C30H31N5O5S — CID 5228130

About 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide

2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 5228130) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 5228130
• Molecular Formula: C30H31N5O5S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.20
• IUPAC Name: 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: COc1ccc(CCCc2nnc(SCC(=O)NN=Cc3ccc(OCC(=O)Nc4ccccc4)cc3)o2)c(C)c1
• InChI: InChI=1S/C30H31N5O5S/c1-21-17-26(38-2)16-13-23(21)7-6-10-29-34-35-30(40-29)41-20-28(37)33-31-18-22-11-14-25(15-12-22)39-19-27(36)32-24-8-4-3-5-9-24/h3-5,8-9,11-18H,6-7,10,19-20H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: IBKVYYFKWRYDNV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 127.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide (CID 5228130) is 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide is COc1ccc(CCCc2nnc(SCC(=O)NN=Cc3ccc(OCC(=O)Nc4ccccc4)cc3)o2)c(C)c1.

What is the InChIKey of 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is IBKVYYFKWRYDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-21-17-26(38-2)16-13-23(21)7-6-10-29-34-35-30(40-29)41-20-28(37)33-31-18-22-11-14-25(15-12-22)39-19-27(36)32-24-8-4-3-5-9-24/h3-5,8-9,11-18H,6-7,10,19-20H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide?

2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 573.68 g/mol, XLogP of 4.82, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 5228130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).