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

C21H23N3O5S2 — CID 135316250

IUPACN-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide
SMILESCN1CC(C#CC#Cc2ccc3c(c2)sc(=O)n3CCC(C)(C(=O)NO)S(C)(=O)=O)C1
InChIInChI=1S/C21H23N3O5S2/c1-21(19(25)22-27,31(3,28)29)10-11-24-17-9-8-15(12-18(17)30-20(24)26)6-4-5-7-16-13-23(2)14-16/h8-9,12,16,27H,10-11,13-14H2,1-3H3,(H,22,25)
InChIKeyLPFHLFNLUXFYPF-UHFFFAOYSA-N
MW461.57 g/mol
LogP0.68
Rot. Bonds5

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

N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide (PubChem CID 135316250) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide
PubChem CID135316250
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide
SMILESCN1CC(C#CC#Cc2ccc3c(c2)sc(=O)n3CCC(C)(C(=O)NO)S(C)(=O)=O)C1
InChIInChI=1S/C21H23N3O5S2/c1-21(19(25)22-27,31(3,28)29)10-11-24-17-9-8-15(12-18(17)30-20(24)26)6-4-5-7-16-13-23(2)14-16/h8-9,12,16,27H,10-11,13-14H2,1-3H3,(H,22,25)
InChIKeyLPFHLFNLUXFYPF-UHFFFAOYSA-N
XLogP0.68
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide?
The IUPAC name of N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide (CID 135316250) is N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide.
What is the SMILES notation for N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide?
The canonical SMILES for N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide is CN1CC(C#CC#Cc2ccc3c(c2)sc(=O)n3CCC(C)(C(=O)NO)S(C)(=O)=O)C1.
What is the InChIKey of N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide?
The InChIKey is LPFHLFNLUXFYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-21(19(25)22-27,31(3,28)29)10-11-24-17-9-8-15(12-18(17)30-20(24)26)6-4-5-7-16-13-23(2)14-16/h8-9,12,16,27H,10-11,13-14H2,1-3H3,(H,22,25).
What are the key properties of N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide?
N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide has a molecular weight of 461.57 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide is sourced from PubChem (CID 135316250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).