N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride

C21H24ClF2N3OS — CID 44992441

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
SMILESCc1ccc(CC(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)c(C)c1.Cl
InChIInChI=1S/C21H23F2N3OS.ClH/c1-13-5-6-15(14(2)9-13)10-19(27)26(8-7-25(3)4)21-24-20-17(23)11-16(22)12-18(20)28-21;/h5-6,9,11-12H,7-8,10H2,1-4H3;1H
InChIKeyBNOVYHSQMVMBNE-UHFFFAOYSA-N
MW439.96 g/mol
LogP4.75
Rot. Bonds6

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride (PubChem CID 44992441) has the molecular formula C21H24ClF2N3OS and a molecular weight of 439.96 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
PubChem CID44992441
Molecular FormulaC21H24ClF2N3OS
Molecular Weight439.96 g/mol
Exact Mass439.13
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
SMILESCc1ccc(CC(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)c(C)c1.Cl
InChIInChI=1S/C21H23F2N3OS.ClH/c1-13-5-6-15(14(2)9-13)10-19(27)26(8-7-25(3)4)21-24-20-17(23)11-16(22)12-18(20)28-21;/h5-6,9,11-12H,7-8,10H2,1-4H3;1H
InChIKeyBNOVYHSQMVMBNE-UHFFFAOYSA-N
XLogP4.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41099732
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)acetamide
CID 30708932
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-naphthalen-1-ylacetamide
CID 41344813
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928333
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
CID 7512981
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928334
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 8718835
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 7511135
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 8670619
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-difluorobenzamide
CID 43960489
4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 16808525
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride
CID 44924947

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride (CID 44992441) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride is Cc1ccc(CC(=O)N(CCN(C)C)c2nc3c(F)cc(F)cc3s2)c(C)c1.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride?
The InChIKey is BNOVYHSQMVMBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS.ClH/c1-13-5-6-15(14(2)9-13)10-19(27)26(8-7-25(3)4)21-24-20-17(23)11-16(22)12-18(20)28-21;/h5-6,9,11-12H,7-8,10H2,1-4H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride has a molecular weight of 439.96 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44992441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).