N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride

C22H28ClN3OS — CID 18563776

IUPACN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)CCc3ccccc3)sc2c1.Cl
InChIInChI=1S/C22H27N3OS.ClH/c1-4-17-10-12-19-20(16-17)27-22(23-19)25(15-14-24(2)3)21(26)13-11-18-8-6-5-7-9-18;/h5-10,12,16H,4,11,13-15H2,1-3H3;1H
InChIKeyAEBVGDAOZFHESP-UHFFFAOYSA-N
MW418.01 g/mol
LogP4.81
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (PubChem CID 18563776) has the molecular formula C22H28ClN3OS and a molecular weight of 418.01 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
PubChem CID18563776
Molecular FormulaC22H28ClN3OS
Molecular Weight418.01 g/mol
Exact Mass417.16
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)CCc3ccccc3)sc2c1.Cl
InChIInChI=1S/C22H27N3OS.ClH/c1-4-17-10-12-19-20(16-17)27-22(23-19)25(15-14-24(2)3)21(26)13-11-18-8-6-5-7-9-18;/h5-10,12,16H,4,11,13-15H2,1-3H3;1H
InChIKeyAEBVGDAOZFHESP-UHFFFAOYSA-N
XLogP4.81
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.01
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride
CID 44933274
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 7577533
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
CID 41345278
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44923496
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718667
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44927904
N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 90602507
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44927578
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (CID 18563776) is N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is CCc1ccc2nc(N(CCN(C)C)C(=O)CCc3ccccc3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The InChIKey is AEBVGDAOZFHESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS.ClH/c1-4-17-10-12-19-20(16-17)27-22(23-19)25(15-14-24(2)3)21(26)13-11-18-8-6-5-7-9-18;/h5-10,12,16H,4,11,13-15H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride has a molecular weight of 418.01 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 18563776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).