N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

C24H27N3O6S2 — CID 121350959

About N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 121350959) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 121350959
• Molecular Formula: C24H27N3O6S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.13
• IUPAC Name: N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
• SMILES: CC(CCc1nc2ccc(C#CC#CC3CCN(C(=O)CO)CC3)cc2s1)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C24H27N3O6S2/c1-24(23(30)26-31,35(2,32)33)12-9-21-25-19-8-7-18(15-20(19)34-21)6-4-3-5-17-10-13-27(14-11-17)22(29)16-28/h7-8,15,17,28,31H,9-14,16H2,1-2H3,(H,26,30)
• InChIKey: YWDOJLUETXYTKH-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 121350959) is N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

What is the SMILES notation for N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is CC(CCc1nc2ccc(C#CC#CC3CCN(C(=O)CO)CC3)cc2s1)(C(=O)NO)S(C)(=O)=O.

What is the InChIKey of N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

The InChIKey is YWDOJLUETXYTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S2/c1-24(23(30)26-31,35(2,32)33)12-9-21-25-19-8-7-18(15-20(19)34-21)6-4-3-5-17-10-13-27(14-11-17)22(29)16-28/h7-8,15,17,28,31H,9-14,16H2,1-2H3,(H,26,30).

What are the key properties of N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 517.63 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[6-[4-[1-(2-hydroxyacetyl)piperidin-4-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 121350959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).