2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide

C17H16BrN3OS — CID 8801611

IUPAC2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(Br)c1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3OS/c1-21(10-16(22)19-13-6-4-5-12(18)9-13)11-17-20-14-7-2-3-8-15(14)23-17/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyKBQFCRDUQWFQRJ-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.13
Rot. Bonds5

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

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide (PubChem CID 8801611) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
PubChem CID8801611
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(Br)c1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H16BrN3OS/c1-21(10-16(22)19-13-6-4-5-12(18)9-13)11-17-20-14-7-2-3-8-15(14)23-17/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyKBQFCRDUQWFQRJ-UHFFFAOYSA-N
XLogP4.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 8801647
4-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 8801763
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-phenylphenyl)acetamide
CID 8802128
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26645449
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
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-bromophenyl)acetamide
CID 9047455
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366725
2-[[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]amino]benzamide
CID 18136049
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 8802197
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087782

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide?
The IUPAC name of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide (CID 8801611) is 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide?
The canonical SMILES for 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide is CN(CC(=O)Nc1cccc(Br)c1)Cc1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide?
The InChIKey is KBQFCRDUQWFQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-21(10-16(22)19-13-6-4-5-12(18)9-13)11-17-20-14-7-2-3-8-15(14)23-17/h2-9H,10-11H2,1H3,(H,19,22).
What are the key properties of 2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide?
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide has a molecular weight of 390.31 g/mol, XLogP of 4.13, 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-(3-bromophenyl)acetamide is sourced from PubChem (CID 8801611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).