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

C20H23ClFN3OS — CID 16808279

IUPACN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCN(C)CCN(C(=O)CCc1ccccc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H22FN3OS.ClH/c1-23(2)12-13-24(19(25)11-8-15-6-4-3-5-7-15)20-22-17-10-9-16(21)14-18(17)26-20;/h3-7,9-10,14H,8,11-13H2,1-2H3;1H
InChIKeyWJDMDUWEDVJDNU-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.38
Rot. Bonds7

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

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (PubChem CID 16808279) has the molecular formula C20H23ClFN3OS and a molecular weight of 407.94 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
PubChem CID16808279
Molecular FormulaC20H23ClFN3OS
Molecular Weight407.94 g/mol
Exact Mass407.12
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCN(C)CCN(C(=O)CCc1ccccc1)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C20H22FN3OS.ClH/c1-23(2)12-13-24(19(25)11-8-15-6-4-3-5-7-15)20-22-17-10-9-16(21)14-18(17)26-20;/h3-7,9-10,14H,8,11-13H2,1-2H3;1H
InChIKeyWJDMDUWEDVJDNU-UHFFFAOYSA-N
XLogP4.38
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 16808282
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808242
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)-3,3-diphenylpropanamide
CID 43960854
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 16808288
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride
CID 53351309
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30461663
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide;hydrochloride
CID 44933519
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
CID 7622738
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 7577533
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928033
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
CID 41345278

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (CID 16808279) is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is CN(C)CCN(C(=O)CCc1ccccc1)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The InChIKey is WJDMDUWEDVJDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS.ClH/c1-23(2)12-13-24(19(25)11-8-15-6-4-3-5-7-15)20-22-17-10-9-16(21)14-18(17)26-20;/h3-7,9-10,14H,8,11-13H2,1-2H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 4.38, 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-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 16808279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).