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

C26H26N2O4S — CID 90828040

IUPACN-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide
SMILESCCOCOc1ccc2nc(NC(=O)c3cccc(C(C)c4ccc(OC)cc4)c3)sc2c1
InChIInChI=1S/C26H26N2O4S/c1-4-31-16-32-22-12-13-23-24(15-22)33-26(27-23)28-25(29)20-7-5-6-19(14-20)17(2)18-8-10-21(30-3)11-9-18/h5-15,17H,4,16H2,1-3H3,(H,27,28,29)
InChIKeyFCSZFSHRGXQBOA-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.08
Rot. Bonds9

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

N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 90828040) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound NameN-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide
PubChem CID90828040
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC NameN-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide
SMILESCCOCOc1ccc2nc(NC(=O)c3cccc(C(C)c4ccc(OC)cc4)c3)sc2c1
InChIInChI=1S/C26H26N2O4S/c1-4-31-16-32-22-12-13-23-24(15-22)33-26(27-23)28-25(29)20-7-5-6-19(14-20)17(2)18-8-10-21(30-3)11-9-18/h5-15,17H,4,16H2,1-3H3,(H,27,28,29)
InChIKeyFCSZFSHRGXQBOA-UHFFFAOYSA-N
XLogP6.08
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide
CID 58454712
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
[3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
CID 157074397
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 91239635
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7578979
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-[(S)-amino(phenyl)methyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 110876919
2-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 60564743
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 18854268

Frequently Asked Questions

What is the IUPAC name of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide (CID 90828040) is N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide is CCOCOc1ccc2nc(NC(=O)c3cccc(C(C)c4ccc(OC)cc4)c3)sc2c1.
What is the InChIKey of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide?
The InChIKey is FCSZFSHRGXQBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-4-31-16-32-22-12-13-23-24(15-22)33-26(27-23)28-25(29)20-7-5-6-19(14-20)17(2)18-8-10-21(30-3)11-9-18/h5-15,17H,4,16H2,1-3H3,(H,27,28,29).
What are the key properties of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide?
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide has a molecular weight of 462.57 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 90828040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).