2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide

C25H25N5O3S2 — CID 4195609

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide (PubChem CID 4195609) has the molecular formula C25H25N5O3S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide
• PubChem CID: 4195609
• Molecular Formula: C25H25N5O3S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.14
• IUPAC Name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(C=NNC(=O)Cc2nnc(N)s2)ccc1OCCSc1cccc2ccccc12
• InChI: InChI=1S/C25H25N5O3S2/c1-2-32-21-14-17(16-27-28-23(31)15-24-29-30-25(26)35-24)10-11-20(21)33-12-13-34-22-9-5-7-18-6-3-4-8-19(18)22/h3-11,14,16H,2,12-13,15H2,1H3,(H2,26,30)(H,28,31)
• InChIKey: BKAXCTJSBBFJKN-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide (CID 4195609) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide is CCOc1cc(C=NNC(=O)Cc2nnc(N)s2)ccc1OCCSc1cccc2ccccc12.

What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide?

The InChIKey is BKAXCTJSBBFJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S2/c1-2-32-21-14-17(16-27-28-23(31)15-24-29-30-25(26)35-24)10-11-20(21)33-12-13-34-22-9-5-7-18-6-3-4-8-19(18)22/h3-11,14,16H,2,12-13,15H2,1H3,(H2,26,30)(H,28,31).

What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide?

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 507.64 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4195609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).