N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide

C24H21FN2O3S — CID 41115490

IUPACN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)Cc3ccc(F)cc3)nc12
InChIInChI=1S/C24H21FN2O3S/c1-29-19-12-13-20(30-2)23-22(19)26-24(31-23)27(15-17-6-4-3-5-7-17)21(28)14-16-8-10-18(25)11-9-16/h3-13H,14-15H2,1-2H3
InChIKeyJKJJYWMQSZXIOS-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.23
Rot. Bonds7

About N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide (PubChem CID 41115490) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
PubChem CID41115490
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC NameN-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)Cc3ccc(F)cc3)nc12
InChIInChI=1S/C24H21FN2O3S/c1-29-19-12-13-20(30-2)23-22(19)26-24(31-23)27(15-17-6-4-3-5-7-17)21(28)14-16-8-10-18(25)11-9-16/h3-13H,14-15H2,1-2H3
InChIKeyJKJJYWMQSZXIOS-UHFFFAOYSA-N
XLogP5.23
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 30710938
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41115462
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 7511073
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 8670883
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848558
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572640
2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7597137
N-benzyl-2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 41115410
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 41115421
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide
CID 43961651
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44992167
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 41362831

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide (CID 41115490) is N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide is COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)Cc3ccc(F)cc3)nc12.
What is the InChIKey of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide?
The InChIKey is JKJJYWMQSZXIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-29-19-12-13-20(30-2)23-22(19)26-24(31-23)27(15-17-6-4-3-5-7-17)21(28)14-16-8-10-18(25)11-9-16/h3-13H,14-15H2,1-2H3.
What are the key properties of N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide?
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide has a molecular weight of 436.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 41115490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).