2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C22H27Cl2N3OS — CID 44925644

IUPAC2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccccc3Cl)sc2c1.Cl
InChIInChI=1S/C22H26ClN3OS.ClH/c1-4-16-11-12-19-20(15-16)28-22(24-19)26(14-13-25(5-2)6-3)21(27)17-9-7-8-10-18(17)23;/h7-12,15H,4-6,13-14H2,1-3H3;1H
InChIKeyNQEVXKWHLMGZGZ-UHFFFAOYSA-N
MW452.45 g/mol
LogP5.92
Rot. Bonds8

About 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925644) has the molecular formula C22H27Cl2N3OS and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44925644
Molecular FormulaC22H27Cl2N3OS
Molecular Weight452.45 g/mol
Exact Mass451.13
IUPAC Name2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccccc3Cl)sc2c1.Cl
InChIInChI=1S/C22H26ClN3OS.ClH/c1-4-16-11-12-19-20(15-16)28-22(24-19)26(14-13-25(5-2)6-3)21(27)17-9-7-8-10-18(17)23;/h7-12,15H,4-6,13-14H2,1-3H3;1H
InChIKeyNQEVXKWHLMGZGZ-UHFFFAOYSA-N
XLogP5.92
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
CID 44925718
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44947327
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925716
3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925645
2-chloro-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016530
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide;hydrochloride
CID 44925756
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959567
2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345870
N-[2-(diethylamino)ethyl]-2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16896530
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44925651
2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44919461
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44923496

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925644) is 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccccc3Cl)sc2c1.Cl.
What is the InChIKey of 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is NQEVXKWHLMGZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3OS.ClH/c1-4-16-11-12-19-20(15-16)28-22(24-19)26(14-13-25(5-2)6-3)21(27)17-9-7-8-10-18(17)23;/h7-12,15H,4-6,13-14H2,1-3H3;1H.
What are the key properties of 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 452.45 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).