4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C24H27N3O6S — CID 139401371

About 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 139401371) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 139401371
• Molecular Formula: C24H27N3O6S
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.16
• IUPAC Name: 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CNCCOCCO)s2)cc1)C(=O)NO
• InChI: InChI=1S/C24H27N3O6S/c1-17(29)22(24(31)27-32)26-23(30)19-8-6-18(7-9-19)4-2-3-5-20-10-11-21(34-20)16-25-12-14-33-15-13-28/h6-11,17,22,25,28-29,32H,12-16H2,1H3,(H,26,30)(H,27,31)/t17-,22-/m0/s1
• InChIKey: YWFXXFKLNHVUGL-JTSKRJEESA-N
• XLogP: 0.23
• TPSA: 140.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 139401371) is 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CNCCOCCO)s2)cc1)C(=O)NO.

What is the InChIKey of 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is YWFXXFKLNHVUGL-JTSKRJEESA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-17(29)22(24(31)27-32)26-23(30)19-8-6-18(7-9-19)4-2-3-5-20-10-11-21(34-20)16-25-12-14-33-15-13-28/h6-11,17,22,25,28-29,32H,12-16H2,1H3,(H,26,30)(H,27,31)/t17-,22-/m0/s1.

What are the key properties of 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 485.56 g/mol, XLogP of 0.23, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[2-(2-hydroxyethoxy)ethylamino]methyl]thiophen-2-yl]buta-1,3-diynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 139401371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).