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

C26H25ClN2OS — CID 43989769

IUPACN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(CC(=O)N(Cc2ccccc2)c2nc3c(C)ccc(Cl)c3s2)c(C)c1
InChIInChI=1S/C26H25ClN2OS/c1-16-12-18(3)21(19(4)13-16)14-23(30)29(15-20-8-6-5-7-9-20)26-28-24-17(2)10-11-22(27)25(24)31-26/h5-13H,14-15H2,1-4H3
InChIKeyOJZBODWTTJLNJE-UHFFFAOYSA-N
MW449.02 g/mol
LogP6.96
Rot. Bonds5

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

N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide (PubChem CID 43989769) has the molecular formula C26H25ClN2OS and a molecular weight of 449.02 g/mol. Its IUPAC name is N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
PubChem CID43989769
Molecular FormulaC26H25ClN2OS
Molecular Weight449.02 g/mol
Exact Mass448.14
IUPAC NameN-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(CC(=O)N(Cc2ccccc2)c2nc3c(C)ccc(Cl)c3s2)c(C)c1
InChIInChI=1S/C26H25ClN2OS/c1-16-12-18(3)21(19(4)13-16)14-23(30)29(15-20-8-6-5-7-9-20)26-28-24-17(2)10-11-22(27)25(24)31-26/h5-13H,14-15H2,1-4H3
InChIKeyOJZBODWTTJLNJE-UHFFFAOYSA-N
XLogP6.96
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989767
N-benzyl-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989773
N-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989757
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 43962680
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 41115698
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 41115691
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115770
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)acetamide
CID 43990074
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 41343125
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41108417
N-benzyl-2-(4-chlorophenyl)sulfonyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41115292
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 41056541

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide (CID 43989769) is N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(CC(=O)N(Cc2ccccc2)c2nc3c(C)ccc(Cl)c3s2)c(C)c1.
What is the InChIKey of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is OJZBODWTTJLNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2OS/c1-16-12-18(3)21(19(4)13-16)14-23(30)29(15-20-8-6-5-7-9-20)26-28-24-17(2)10-11-22(27)25(24)31-26/h5-13H,14-15H2,1-4H3.
What are the key properties of N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide?
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 449.02 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 43989769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).