2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide

C18H16F3N3O3S — CID 90605712

IUPAC2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cccc2sc(N(C)CC(=O)Nc3ccccc3OC(F)(F)F)nc12
InChIInChI=1S/C18H16F3N3O3S/c1-24(17-23-16-13(26-2)8-5-9-14(16)28-17)10-15(25)22-11-6-3-4-7-12(11)27-18(19,20)21/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyGMNGBJUMTKCIGZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.28
Rot. Bonds6

About 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide

2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 90605712) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide
PubChem CID90605712
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cccc2sc(N(C)CC(=O)Nc3ccccc3OC(F)(F)F)nc12
InChIInChI=1S/C18H16F3N3O3S/c1-24(17-23-16-13(26-2)8-5-9-14(16)28-17)10-15(25)22-11-6-3-4-7-12(11)27-18(19,20)21/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyGMNGBJUMTKCIGZ-UHFFFAOYSA-N
XLogP4.28
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 90605614
2-[2-[[2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 90605694
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 90605660
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N,N-dimethylacetamide
CID 90605526
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605583
N-(2,5-dimethoxyphenyl)-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605850
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methylbutyl)acetamide
CID 90605563
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 56765770
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-ethylphenyl)acetamide
CID 71790394
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90605544
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
N-(2,6-dimethylphenyl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]acetamide
CID 55698968

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide (CID 90605712) is 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide is COc1cccc2sc(N(C)CC(=O)Nc3ccccc3OC(F)(F)F)nc12.
What is the InChIKey of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is GMNGBJUMTKCIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-24(17-23-16-13(26-2)8-5-9-14(16)28-17)10-15(25)22-11-6-3-4-7-12(11)27-18(19,20)21/h3-9H,10H2,1-2H3,(H,22,25).
What are the key properties of 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide?
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 411.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 90605712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).