N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide

C26H25ClN2O2S — CID 43989773

IUPACN-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)Cc3c(C)cc(C)cc3C)nc12
InChIInChI=1S/C26H25ClN2O2S/c1-16-12-17(2)20(18(3)13-16)14-23(30)29(15-19-8-6-5-7-9-19)26-28-24-22(31-4)11-10-21(27)25(24)32-26/h5-13H,14-15H2,1-4H3
InChIKeyICEPXESULFQLGS-UHFFFAOYSA-N
MW465.02 g/mol
LogP6.66
Rot. Bonds6

About N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide

N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide (PubChem CID 43989773) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
PubChem CID43989773
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC NameN-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)Cc3c(C)cc(C)cc3C)nc12
InChIInChI=1S/C26H25ClN2O2S/c1-16-12-17(2)20(18(3)13-16)14-23(30)29(15-19-8-6-5-7-9-19)26-28-24-22(31-4)11-10-21(27)25(24)32-26/h5-13H,14-15H2,1-4H3
InChIKeyICEPXESULFQLGS-UHFFFAOYSA-N
XLogP6.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989769
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340270
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 43994723
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989767
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989757
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 41343122
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 41115490
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)-4-methylbenzamide
CID 8670883
N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41115638
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967170
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927546

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide (CID 43989773) is N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide is COc1ccc(Cl)c2sc(N(Cc3ccccc3)C(=O)Cc3c(C)cc(C)cc3C)nc12.
What is the InChIKey of N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is ICEPXESULFQLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-16-12-17(2)20(18(3)13-16)14-23(30)29(15-19-8-6-5-7-9-19)26-28-24-22(31-4)11-10-21(27)25(24)32-26/h5-13H,14-15H2,1-4H3.
What are the key properties of N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide?
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 465.02 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 43989773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).