2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide

C20H20ClN3O3S — CID 22719561

IUPAC2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(C2CCOCC2)c2sc(NC(=O)c3ccnc(CCl)c3)nc12
InChIInChI=1S/C20H20ClN3O3S/c1-26-16-3-2-15(12-5-8-27-9-6-12)18-17(16)23-20(28-18)24-19(25)13-4-7-22-14(10-13)11-21/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,23,24,25)
InChIKeyQDMYFLDWDRNRAO-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.59
Rot. Bonds5

About 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide

2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide (PubChem CID 22719561) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
PubChem CID22719561
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
SMILESCOc1ccc(C2CCOCC2)c2sc(NC(=O)c3ccnc(CCl)c3)nc12
InChIInChI=1S/C20H20ClN3O3S/c1-26-16-3-2-15(12-5-8-27-9-6-12)18-17(16)23-20(28-18)24-19(25)13-4-7-22-14(10-13)11-21/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,23,24,25)
InChIKeyQDMYFLDWDRNRAO-UHFFFAOYSA-N
XLogP4.59
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 22719560
4-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]benzamide
CID 22719578
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-[(4-methoxypiperidin-1-yl)methyl]pyridine-4-carboxamide
CID 10289101
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-(oxan-4-yl)urea
CID 11327203
2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 10217318
2-bromo-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzoxazol-2-yl]pyridine-4-carboxamide
CID 22252232
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 101496267
3-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-1-methyl-1-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 24786232
N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 22719572
4-[4-methoxy-2-(morpholine-4-carbonylamino)-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
CID 22719552
4-[(dimethylamino)methyl]-N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]benzamide
CID 146624004

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide (CID 22719561) is 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide is COc1ccc(C2CCOCC2)c2sc(NC(=O)c3ccnc(CCl)c3)nc12.
What is the InChIKey of 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is QDMYFLDWDRNRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-26-16-3-2-15(12-5-8-27-9-6-12)18-17(16)23-20(28-18)24-19(25)13-4-7-22-14(10-13)11-21/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,23,24,25).
What are the key properties of 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide?
2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 22719561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).