2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide

C19H18F3N3OS — CID 71790428

IUPAC2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(C)c1nc2c(C(F)(F)F)cccc2s1)c1ccccc1
InChIInChI=1S/C19H18F3N3OS/c1-12(13-7-4-3-5-8-13)23-16(26)11-25(2)18-24-17-14(19(20,21)22)9-6-10-15(17)27-18/h3-10,12H,11H2,1-2H3,(H,23,26)
InChIKeyLQSYFBSBHZQFHX-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.63
Rot. Bonds5

About 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide

2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide (PubChem CID 71790428) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide
PubChem CID71790428
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)CN(C)c1nc2c(C(F)(F)F)cccc2s1)c1ccccc1
InChIInChI=1S/C19H18F3N3OS/c1-12(13-7-4-3-5-8-13)23-16(26)11-25(2)18-24-17-14(19(20,21)22)9-6-10-15(17)27-18/h3-10,12H,11H2,1-2H3,(H,23,26)
InChIKeyLQSYFBSBHZQFHX-UHFFFAOYSA-N
XLogP4.63
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 95985269
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605786
2-[[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
CID 50772220
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide
CID 90605895
1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea
CID 45107944
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methylbutyl)acetamide
CID 90605563
N-[(2-chlorophenyl)methyl]-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605775
(E)-N-benzyl-3-phenyl-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 121047399
2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(1-phenylethyl)acetamide
CID 50772172
2-[cyclohexyl(methyl)amino]-N-[(1R)-1-phenylethyl]acetamide
CID 8004439
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]acetamide
CID 154839512

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide (CID 71790428) is 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide is CC(NC(=O)CN(C)c1nc2c(C(F)(F)F)cccc2s1)c1ccccc1.
What is the InChIKey of 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide?
The InChIKey is LQSYFBSBHZQFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c1-12(13-7-4-3-5-8-13)23-16(26)11-25(2)18-24-17-14(19(20,21)22)9-6-10-15(17)27-18/h3-10,12H,11H2,1-2H3,(H,23,26).
What are the key properties of 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide?
2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide has a molecular weight of 393.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 71790428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).