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

C24H25N3O5S — CID 155407108

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

N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide (PubChem CID 155407108) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide
• PubChem CID: 155407108
• Molecular Formula: C24H25N3O5S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide
• SMILES: C[C@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)s2)cc1)C(=O)NO
• InChI: InChI=1S/C24H25N3O5S/c1-17(28)22(24(30)26-31)25-23(29)19-8-6-18(7-9-19)4-2-3-5-20-10-11-21(33-20)16-27-12-14-32-15-13-27/h6-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22-/m0/s1
• InChIKey: NCEVSVCSGTYPHX-JTSKRJEESA-N
• XLogP: 0.97
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide?

The IUPAC name of N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide (CID 155407108) is N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide.

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

The canonical SMILES for N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide is C[C@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(CN3CCOCC3)s2)cc1)C(=O)NO.

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

The InChIKey is NCEVSVCSGTYPHX-JTSKRJEESA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-17(28)22(24(30)26-31)25-23(29)19-8-6-18(7-9-19)4-2-3-5-20-10-11-21(33-20)16-27-12-14-32-15-13-27/h6-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22-/m0/s1.

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

N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide has a molecular weight of 467.55 g/mol, XLogP of 0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[5-(morpholin-4-ylmethyl)thiophen-2-yl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 155407108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).