N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C23H29ClFN3O2S — CID 44992167

IUPACN-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)Cc1ccc(F)cc1)c1nc2c(OC)ccc(C)c2s1.Cl
InChIInChI=1S/C23H28FN3O2S.ClH/c1-5-26(6-2)13-14-27(20(28)15-17-8-10-18(24)11-9-17)23-25-21-19(29-4)12-7-16(3)22(21)30-23;/h7-12H,5-6,13-15H2,1-4H3;1H
InChIKeyVBKLUOZCDCZNJD-UHFFFAOYSA-N
MW466.02 g/mol
LogP5.09
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44992167) has the molecular formula C23H29ClFN3O2S and a molecular weight of 466.02 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
PubChem CID44992167
Molecular FormulaC23H29ClFN3O2S
Molecular Weight466.02 g/mol
Exact Mass465.17
IUPAC NameN-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)Cc1ccc(F)cc1)c1nc2c(OC)ccc(C)c2s1.Cl
InChIInChI=1S/C23H28FN3O2S.ClH/c1-5-26(6-2)13-14-27(20(28)15-17-8-10-18(24)11-9-17)23-25-21-19(29-4)12-7-16(3)22(21)30-23;/h7-12H,5-6,13-15H2,1-4H3;1H
InChIKeyVBKLUOZCDCZNJD-UHFFFAOYSA-N
XLogP5.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.02
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-fluorophenyl)acetyl]-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7597137
N-[2-(diethylamino)ethyl]-2-(2,5-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927448
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927546
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 44991441
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 44992170
N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41099746
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide
CID 43961651
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 44927068
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7511971
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43962406
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 43961075
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511987

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44992167) is N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CCN(CC)CCN(C(=O)Cc1ccc(F)cc1)c1nc2c(OC)ccc(C)c2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
The InChIKey is VBKLUOZCDCZNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S.ClH/c1-5-26(6-2)13-14-27(20(28)15-17-8-10-18(24)11-9-17)23-25-21-19(29-4)12-7-16(3)22(21)30-23;/h7-12H,5-6,13-15H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 466.02 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44992167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).