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

C21H26ClN3OS — CID 16808242

IUPACN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)CCc3ccccc3)sc2c1.Cl
InChIInChI=1S/C21H25N3OS.ClH/c1-16-9-11-18-19(15-16)26-21(22-18)24(14-13-23(2)3)20(25)12-10-17-7-5-4-6-8-17;/h4-9,11,15H,10,12-14H2,1-3H3;1H
InChIKeyBJGYVLLRQAXRIH-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.55
Rot. Bonds7

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

N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (PubChem CID 16808242) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
PubChem CID16808242
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCc1ccc2nc(N(CCN(C)C)C(=O)CCc3ccccc3)sc2c1.Cl
InChIInChI=1S/C21H25N3OS.ClH/c1-16-9-11-18-19(15-16)26-21(22-18)24(14-13-23(2)3)20(25)12-10-17-7-5-4-6-8-17;/h4-9,11,15H,10,12-14H2,1-3H3;1H
InChIKeyBJGYVLLRQAXRIH-UHFFFAOYSA-N
XLogP4.55
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 18563776
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808279
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
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-methyl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958489
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44991389
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (CID 16808242) is N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is Cc1ccc2nc(N(CCN(C)C)C(=O)CCc3ccccc3)sc2c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The InChIKey is BJGYVLLRQAXRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS.ClH/c1-16-9-11-18-19(15-16)26-21(22-18)24(14-13-23(2)3)20(25)12-10-17-7-5-4-6-8-17;/h4-9,11,15H,10,12-14H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 4.55, 7 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-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 16808242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).