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

C22H26Cl2FN3OS — CID 44992170

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)Cc1ccc(F)cc1)c1nc2c(C)ccc(Cl)c2s1.Cl
InChIInChI=1S/C22H25ClFN3OS.ClH/c1-4-26(5-2)12-13-27(19(28)14-16-7-9-17(24)10-8-16)22-25-20-15(3)6-11-18(23)21(20)29-22;/h6-11H,4-5,12-14H2,1-3H3;1H
InChIKeyCZQSQQKUBVLCDW-UHFFFAOYSA-N
MW470.44 g/mol
LogP5.74
Rot. Bonds8

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride (PubChem CID 44992170) has the molecular formula C22H26Cl2FN3OS and a molecular weight of 470.44 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
PubChem CID44992170
Molecular FormulaC22H26Cl2FN3OS
Molecular Weight470.44 g/mol
Exact Mass469.12
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)Cc1ccc(F)cc1)c1nc2c(C)ccc(Cl)c2s1.Cl
InChIInChI=1S/C22H25ClFN3OS.ClH/c1-4-26(5-2)12-13-27(19(28)14-16-7-9-17(24)10-8-16)22-25-20-15(3)6-11-18(23)21(20)29-22;/h6-11H,4-5,12-14H2,1-3H3;1H
InChIKeyCZQSQQKUBVLCDW-UHFFFAOYSA-N
XLogP5.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 41046863
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44992167
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 44938426
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 43962680
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 25319852
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methylphenoxy)acetamide
CID 43961417
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 43962472
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 44916045
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44928453
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfanylbenzamide
CID 43962826
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959319

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride (CID 44992170) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride is CCN(CC)CCN(C(=O)Cc1ccc(F)cc1)c1nc2c(C)ccc(Cl)c2s1.Cl.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride?
The InChIKey is CZQSQQKUBVLCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3OS.ClH/c1-4-26(5-2)12-13-27(19(28)14-16-7-9-17(24)10-8-16)22-25-20-15(3)6-11-18(23)21(20)29-22;/h6-11H,4-5,12-14H2,1-3H3;1H.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride has a molecular weight of 470.44 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 44992170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).