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

C23H27N3O5S2 — CID 139578380

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

N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 139578380) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
• PubChem CID: 139578380
• Molecular Formula: C23H27N3O5S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.14
• IUPAC Name: N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
• SMILES: CC(CCc1nc2ccc(C#CC#CC3CN(CCCO)C3)cc2s1)(C(=O)NO)S(C)(=O)=O
• InChI: InChI=1S/C23H27N3O5S2/c1-23(22(28)25-29,33(2,30)31)11-10-21-24-19-9-8-17(14-20(19)32-21)6-3-4-7-18-15-26(16-18)12-5-13-27/h8-9,14,18,27,29H,5,10-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: USWRHZSPSNDXNH-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	1.21
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-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

The IUPAC name of N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 139578380) is N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-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-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?

The canonical SMILES for N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is CC(CCc1nc2ccc(C#CC#CC3CN(CCCO)C3)cc2s1)(C(=O)NO)S(C)(=O)=O.

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

The InChIKey is USWRHZSPSNDXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-23(22(28)25-29,33(2,30)31)11-10-21-24-19-9-8-17(14-20(19)32-21)6-3-4-7-18-15-26(16-18)12-5-13-27/h8-9,14,18,27,29H,5,10-13,15-16H2,1-2H3,(H,25,28).

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

N-hydroxy-4-[6-[4-[1-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 489.62 g/mol, XLogP of 1.21, 8 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-(3-hydroxypropyl)azetidin-3-yl]buta-1,3-diynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 139578380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).