N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C22H25Cl2N3O2S — CID 44936960

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3)nc12.Cl
InChIInChI=1S/C22H24ClN3O2S.ClH/c1-16-18(23)8-9-19-20(16)24-22(29-19)26(21(27)17-6-3-2-4-7-17)11-5-10-25-12-14-28-15-13-25;/h2-4,6-9H,5,10-15H2,1H3;1H
InChIKeyCWTOWTKGDATZOV-UHFFFAOYSA-N
MW466.43 g/mol
LogP5.05
Rot. Bonds6

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44936960) has the molecular formula C22H25Cl2N3O2S and a molecular weight of 466.43 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44936960
Molecular FormulaC22H25Cl2N3O2S
Molecular Weight466.43 g/mol
Exact Mass465.10
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3)nc12.Cl
InChIInChI=1S/C22H24ClN3O2S.ClH/c1-16-18(23)8-9-19-20(16)24-22(29-19)26(21(27)17-6-3-2-4-7-17)11-5-10-25-12-14-28-15-13-25;/h2-4,6-9H,5,10-15H2,1H3;1H
InChIKeyCWTOWTKGDATZOV-UHFFFAOYSA-N
XLogP5.05
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936971
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44937094
4-tert-butyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999805
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073717
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073622
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride
CID 44937073
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999816
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 29138709
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 41109334
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-(2-morpholin-4-ylethyl)benzamide
CID 29138718
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 18583482
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073631

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44936960) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3)nc12.Cl.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is CWTOWTKGDATZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S.ClH/c1-16-18(23)8-9-19-20(16)24-22(29-19)26(21(27)17-6-3-2-4-7-17)11-5-10-25-12-14-28-15-13-25;/h2-4,6-9H,5,10-15H2,1H3;1H.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 466.43 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44936960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).