N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide

C22H26BrN3OS — CID 41345278

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
SMILESCCN(CC)CCN(C(=O)CCc1ccccc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H26BrN3OS/c1-3-25(4-2)14-15-26(21(27)13-10-17-8-6-5-7-9-17)22-24-19-12-11-18(23)16-20(19)28-22/h5-9,11-12,16H,3-4,10,13-15H2,1-2H3
InChIKeyJZMUYNVBFTZFSD-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.37
Rot. Bonds9

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide (PubChem CID 41345278) has the molecular formula C22H26BrN3OS and a molecular weight of 460.44 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
PubChem CID41345278
Molecular FormulaC22H26BrN3OS
Molecular Weight460.44 g/mol
Exact Mass459.10
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
SMILESCCN(CC)CCN(C(=O)CCc1ccccc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H26BrN3OS/c1-3-25(4-2)14-15-26(21(27)13-10-17-8-6-5-7-9-17)22-24-19-12-11-18(23)16-20(19)28-22/h5-9,11-12,16H,3-4,10,13-15H2,1-2H3
InChIKeyJZMUYNVBFTZFSD-UHFFFAOYSA-N
XLogP5.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 43960027
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 44926502
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7511811
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 18563776
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 43960653
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808242
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808279
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 43962035
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
CID 43962050
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44927649
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
CID 44992418
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide
CID 43961435

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide (CID 41345278) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide is CCN(CC)CCN(C(=O)CCc1ccccc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide?
The InChIKey is JZMUYNVBFTZFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3OS/c1-3-25(4-2)14-15-26(21(27)13-10-17-8-6-5-7-9-17)22-24-19-12-11-18(23)16-20(19)28-22/h5-9,11-12,16H,3-4,10,13-15H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide has a molecular weight of 460.44 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 41345278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).