2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide

C18H16F3N3O2S — CID 9366725

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C18H16F3N3O2S/c1-24(11-17-23-14-4-2-3-5-15(14)27-17)10-16(25)22-12-6-8-13(9-7-12)26-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyVYWKQQGMLXKFQQ-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.27
Rot. Bonds6

About 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 9366725) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID9366725
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1nc2ccccc2s1
InChIInChI=1S/C18H16F3N3O2S/c1-24(11-17-23-14-4-2-3-5-15(14)27-17)10-16(25)22-12-6-8-13(9-7-12)26-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyVYWKQQGMLXKFQQ-UHFFFAOYSA-N
XLogP4.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 8801536
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
CID 8802128
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N,N-dimethylbenzamide
CID 8802932
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 8801763
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4643082
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 17418297
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 26645014
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
N-(4-acetamidophenyl)-2-[methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]amino]acetamide
CID 31390122
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 9366725) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide is CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is VYWKQQGMLXKFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-24(11-17-23-14-4-2-3-5-15(14)27-17)10-16(25)22-12-6-8-13(9-7-12)26-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,25).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 395.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 9366725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).