N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide

C12H13N3O3S — CID 62799366

IUPACN-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide
SMILESNc1ccc2nc(NC(=O)C3COCCO3)sc2c1
InChIInChI=1S/C12H13N3O3S/c13-7-1-2-8-10(5-7)19-12(14-8)15-11(16)9-6-17-3-4-18-9/h1-2,5,9H,3-4,6,13H2,(H,14,15,16)
InChIKeyCAJGXHYCECHQPL-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.23
Rot. Bonds2

About N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide

N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide (PubChem CID 62799366) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide
PubChem CID62799366
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide
SMILESNc1ccc2nc(NC(=O)C3COCCO3)sc2c1
InChIInChI=1S/C12H13N3O3S/c13-7-1-2-8-10(5-7)19-12(14-8)15-11(16)9-6-17-3-4-18-9/h1-2,5,9H,3-4,6,13H2,(H,14,15,16)
InChIKeyCAJGXHYCECHQPL-UHFFFAOYSA-N
XLogP1.23
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 7027208
N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 5084878
2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine
CID 66201129
N-(6-amino-1,3-benzothiazol-2-yl)-2-(oxetan-3-yloxy)propanamide
CID 102605522
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 104855773
(2R)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 734498
3,5-diamino-N-(6-amino-1,3-benzothiazol-2-yl)benzamide
CID 815525
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-(6-amino-1,3-benzothiazol-2-yl)-2-cyclopentylsulfinylacetamide
CID 63115305
1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
CID 28785701
N-(6-amino-1,3-benzothiazol-2-yl)-3,5-dichlorobenzamide
CID 29302670

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide (CID 62799366) is N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide is Nc1ccc2nc(NC(=O)C3COCCO3)sc2c1.
What is the InChIKey of N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide?
The InChIKey is CAJGXHYCECHQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-7-1-2-8-10(5-7)19-12(14-8)15-11(16)9-6-17-3-4-18-9/h1-2,5,9H,3-4,6,13H2,(H,14,15,16).
What are the key properties of N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide?
N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide has a molecular weight of 279.32 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzothiazol-2-yl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 62799366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).