4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C20H24N2O6S2 — CID 135317170

IUPAC4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC#Cc1ccc2c(c1)sc(=O)n2CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C20H24N2O6S2/c1-4-14-8-9-15-16(13-14)29-19(24)22(15)11-10-20(2,30(3,25)26)18(23)21-28-17-7-5-6-12-27-17/h1,8-9,13,17H,5-7,10-12H2,2-3H3,(H,21,23)
InChIKeyXKUZGRJYRMCMRI-UHFFFAOYSA-N
MW452.55 g/mol
LogP1.81
Rot. Bonds7

About 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 135317170) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID135317170
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Name4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC#Cc1ccc2c(c1)sc(=O)n2CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C20H24N2O6S2/c1-4-14-8-9-15-16(13-14)29-19(24)22(15)11-10-20(2,30(3,25)26)18(23)21-28-17-7-5-6-12-27-17/h1,8-9,13,17H,5-7,10-12H2,2-3H3,(H,21,23)
InChIKeyXKUZGRJYRMCMRI-UHFFFAOYSA-N
XLogP1.81
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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)-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
(2R)-4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 126649429
(2R)-4-(6-iodo-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 126649474
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
N-hydroxy-2-methyl-4-[4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1-pyridinyl]-2-methylsulfonylbutanamide
CID 140640879

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 135317170) is 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is C#Cc1ccc2c(c1)sc(=O)n2CCC(C)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is XKUZGRJYRMCMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-4-14-8-9-15-16(13-14)29-19(24)22(15)11-10-20(2,30(3,25)26)18(23)21-28-17-7-5-6-12-27-17/h1,8-9,13,17H,5-7,10-12H2,2-3H3,(H,21,23).
What are the key properties of 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 452.55 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethynyl-2-oxo-1,3-benzothiazol-3-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 135317170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).