N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide

C22H26ClN3OS — CID 41345224

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide
SMILESCCN(CC)CCN(C(=O)c1cc(C)ccc1C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C22H26ClN3OS/c1-5-25(6-2)11-12-26(21(27)18-13-15(3)7-8-16(18)4)22-24-19-10-9-17(23)14-20(19)28-22/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyHVRQWLAWJKEYRU-UHFFFAOYSA-N
MW415.99 g/mol
LogP5.56
Rot. Bonds7

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide (PubChem CID 41345224) has the molecular formula C22H26ClN3OS and a molecular weight of 415.99 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide
PubChem CID41345224
Molecular FormulaC22H26ClN3OS
Molecular Weight415.99 g/mol
Exact Mass415.15
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide
SMILESCCN(CC)CCN(C(=O)c1cc(C)ccc1C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C22H26ClN3OS/c1-5-25(6-2)11-12-26(21(27)18-13-15(3)7-8-16(18)4)22-24-19-10-9-17(23)14-20(19)28-22/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyHVRQWLAWJKEYRU-UHFFFAOYSA-N
XLogP5.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.99
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
CID 44929959
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44925298
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44925756
N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 41346274
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide;hydrochloride
CID 44925513
5-chloro-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44925009
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 7511395
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7511685
N-[2-(diethylamino)ethyl]-2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16896530
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928013

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide (CID 41345224) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide is CCN(CC)CCN(C(=O)c1cc(C)ccc1C)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide?
The InChIKey is HVRQWLAWJKEYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3OS/c1-5-25(6-2)11-12-26(21(27)18-13-15(3)7-8-16(18)4)22-24-19-10-9-17(23)14-20(19)28-22/h7-10,13-14H,5-6,11-12H2,1-4H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide has a molecular weight of 415.99 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide is sourced from PubChem (CID 41345224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).