3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C29H31N5O3S — CID 73425735

About 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 73425735) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 73425735
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: C=CCCOc1cc(Oc2ccc(-c3nnc4n3CCCCCC4)cc2)cc(C(=O)Nc2ncc(C)s2)c1
• InChI: InChI=1S/C29H31N5O3S/c1-3-4-15-36-24-16-22(28(35)31-29-30-19-20(2)38-29)17-25(18-24)37-23-12-10-21(11-13-23)27-33-32-26-9-7-5-6-8-14-34(26)27/h3,10-13,16-19H,1,4-9,14-15H2,2H3,(H,30,31,35)
• InChIKey: JFZLORGMNWNIAG-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 73425735) is 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is C=CCCOc1cc(Oc2ccc(-c3nnc4n3CCCCCC4)cc2)cc(C(=O)Nc2ncc(C)s2)c1.

What is the InChIKey of 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is JFZLORGMNWNIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-3-4-15-36-24-16-22(28(35)31-29-30-19-20(2)38-29)17-25(18-24)37-23-12-10-21(11-13-23)27-33-32-26-9-7-5-6-8-14-34(26)27/h3,10-13,16-19H,1,4-9,14-15H2,2H3,(H,30,31,35).

What are the key properties of 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 529.67 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 73425735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).