N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride

C21H25Cl2N3OS — CID 44929959

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
SMILESCc1ccc(C)c(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)c1.Cl
InChIInChI=1S/C21H24ClN3OS.ClH/c1-14-6-7-15(2)17(12-14)20(26)25(11-5-10-24(3)4)21-23-18-9-8-16(22)13-19(18)27-21;/h6-9,12-13H,5,10-11H2,1-4H3;1H
InChIKeyUJIULGLYLWEUKC-UHFFFAOYSA-N
MW438.42 g/mol
LogP5.59
Rot. Bonds6

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride (PubChem CID 44929959) has the molecular formula C21H25Cl2N3OS and a molecular weight of 438.42 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
PubChem CID44929959
Molecular FormulaC21H25Cl2N3OS
Molecular Weight438.42 g/mol
Exact Mass437.11
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
SMILESCc1ccc(C)c(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)c1.Cl
InChIInChI=1S/C21H24ClN3OS.ClH/c1-14-6-7-15(2)17(12-14)20(26)25(11-5-10-24(3)4)21-23-18-9-8-16(22)13-19(18)27-21;/h6-9,12-13H,5,10-11H2,1-4H3;1H
InChIKeyUJIULGLYLWEUKC-UHFFFAOYSA-N
XLogP5.59
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,5-dimethylbenzamide
CID 41345224
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylbenzamide
CID 7507632
2,4-dichloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44932230
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41347138
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512171
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 7525126
N-[3-(dimethylamino)propyl]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7208561
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-methyl-1,2-oxazole-5-carboxamide;hydrochloride
CID 45283913
2-chloro-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide;hydrochloride
CID 44929629
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44929614

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride (CID 44929959) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride is Cc1ccc(C)c(C(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)c1.Cl.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride?
The InChIKey is UJIULGLYLWEUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS.ClH/c1-14-6-7-15(2)17(12-14)20(26)25(11-5-10-24(3)4)21-23-18-9-8-16(22)13-19(18)27-21;/h6-9,12-13H,5,10-11H2,1-4H3;1H.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride has a molecular weight of 438.42 g/mol, XLogP of 5.59, 6 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-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 44929959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).