N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide

C26H26N2O3S — CID 91239635

IUPACN-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc(CCc4ccc(C)cc4)cc3)sc2c1
InChIInChI=1S/C26H26N2O3S/c1-3-30-17-31-22-14-15-23-24(16-22)32-26(27-23)28-25(29)21-12-10-20(11-13-21)9-8-19-6-4-18(2)5-7-19/h4-7,10-16H,3,8-9,17H2,1-2H3,(H,27,28,29)
InChIKeyVHEYGQADWZZDJJ-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.02
Rot. Bonds9

About N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide

N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide (PubChem CID 91239635) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound NameN-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
PubChem CID91239635
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
SMILESCCOCOc1ccc2nc(NC(=O)c3ccc(CCc4ccc(C)cc4)cc3)sc2c1
InChIInChI=1S/C26H26N2O3S/c1-3-30-17-31-22-14-15-23-24(16-22)32-26(27-23)28-25(29)21-12-10-20(11-13-21)9-8-19-6-4-18(2)5-7-19/h4-7,10-16H,3,8-9,17H2,1-2H3,(H,27,28,29)
InChIKeyVHEYGQADWZZDJJ-UHFFFAOYSA-N
XLogP6.02
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-(4-methoxyphenyl)iodanuidylbenzamide
CID 58454666
[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium
CID 87394674
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide
CID 58454712
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide
CID 90828040
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330

Frequently Asked Questions

What is the IUPAC name of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide?
The IUPAC name of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide (CID 91239635) is N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide.
What is the SMILES notation for N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide?
The canonical SMILES for N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide is CCOCOc1ccc2nc(NC(=O)c3ccc(CCc4ccc(C)cc4)cc3)sc2c1.
What is the InChIKey of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide?
The InChIKey is VHEYGQADWZZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-30-17-31-22-14-15-23-24(16-22)32-26(27-23)28-25(29)21-12-10-20(11-13-21)9-8-19-6-4-18(2)5-7-19/h4-7,10-16H,3,8-9,17H2,1-2H3,(H,27,28,29).
What are the key properties of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide?
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide has a molecular weight of 446.57 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 91239635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).