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

C17H15BrFN3OS — CID 8801647

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(Br)cc1F)Cc1nc2ccccc2s1
InChIInChI=1S/C17H15BrFN3OS/c1-22(10-17-21-14-4-2-3-5-15(14)24-17)9-16(23)20-13-7-6-11(18)8-12(13)19/h2-8H,9-10H2,1H3,(H,20,23)
InChIKeyWHAHEHPFLMZYRQ-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.27
Rot. Bonds5

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

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 8801647) has the molecular formula C17H15BrFN3OS and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID8801647
Molecular FormulaC17H15BrFN3OS
Molecular Weight408.30 g/mol
Exact Mass407.01
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(Br)cc1F)Cc1nc2ccccc2s1
InChIInChI=1S/C17H15BrFN3OS/c1-22(10-17-21-14-4-2-3-5-15(14)24-17)9-16(23)20-13-7-6-11(18)8-12(13)19/h2-8H,9-10H2,1H3,(H,20,23)
InChIKeyWHAHEHPFLMZYRQ-UHFFFAOYSA-N
XLogP4.27
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8802197
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 26645014
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8801587
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
CID 8802128
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 26372211
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 8801536
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

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide (CID 8801647) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide is CN(CC(=O)Nc1ccc(Br)cc1F)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is WHAHEHPFLMZYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3OS/c1-22(10-17-21-14-4-2-3-5-15(14)24-17)9-16(23)20-13-7-6-11(18)8-12(13)19/h2-8H,9-10H2,1H3,(H,20,23).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 408.30 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 8801647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).