(2R)-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 126649426

IUPAC(2R)-N-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)n3CC[C@](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)/t21-/m1/s1
InChIKeyLPFHLFNLUXFYPF-OAQYLSRUSA-N
MW461.57 g/mol
LogP0.68
Rot. Bonds5

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

(2R)-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 126649426) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2R)-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 Name(2R)-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 CID126649426
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name(2R)-N-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)n3CC[C@](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)/t21-/m1/s1
InChIKeyLPFHLFNLUXFYPF-OAQYLSRUSA-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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Related Compounds

(2R)-4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 135316267
4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 135316268
(2R)-N-hydroxy-2-methyl-4-[4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1-pyridinyl]-2-methylsulfonylbutanamide
CID 90116412
(2R)-4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 126649429
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
4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 135317170
N-hydroxy-2-methyl-4-[4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1-pyridinyl]-2-methylsulfonylbutanamide
CID 140640879
2-[4-(Acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-methylbenzenesulfonic acid
CID 168667116

Frequently Asked Questions

What is the IUPAC name of (2R)-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 (2R)-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 126649426) is (2R)-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 (2R)-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 (2R)-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)n3CC[C@](C)(C(=O)NO)S(C)(=O)=O)C1.
What is the InChIKey of (2R)-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-OAQYLSRUSA-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)/t21-/m1/s1.
What are the key properties of (2R)-N-hydroxy-2-methyl-4-[6-[4-(1-methylazetidin-3-yl)buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-2-methylsulfonylbutanamide?
(2R)-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 (2R)-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 126649426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).