N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C30H29N5O4S — CID 4046923

About N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4046923) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 4046923
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(CCCc2nnc(SCC(=O)NN=Cc3ccc(OCc4ccccc4C#N)cc3)o2)cc1C
• InChI: InChI=1S/C30H29N5O4S/c1-21-16-22(12-15-27(21)37-2)6-5-9-29-34-35-30(39-29)40-20-28(36)33-32-18-23-10-13-26(14-11-23)38-19-25-8-4-3-7-24(25)17-31/h3-4,7-8,10-16,18H,5-6,9,19-20H2,1-2H3,(H,33,36)
• InChIKey: UALYAOFKXOCFFC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 122.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
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 N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4046923) is N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CCCc2nnc(SCC(=O)NN=Cc3ccc(OCc4ccccc4C#N)cc3)o2)cc1C.

What is the InChIKey of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is UALYAOFKXOCFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-21-16-22(12-15-27(21)37-2)6-5-9-29-34-35-30(39-29)40-20-28(36)33-32-18-23-10-13-26(14-11-23)38-19-25-8-4-3-7-24(25)17-31/h3-4,7-8,10-16,18H,5-6,9,19-20H2,1-2H3,(H,33,36).

What are the key properties of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 555.66 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4046923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).