N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide

C21H22BrN3O2S — CID 29138176

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C21H22BrN3O2S/c1-15-2-4-16(5-3-15)20(26)25(9-8-24-10-12-27-13-11-24)21-23-18-7-6-17(22)14-19(18)28-21/h2-7,14H,8-13H2,1H3
InChIKeyIRWJTWOSBWLAKW-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.35
Rot. Bonds5

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29138176) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29138176
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C21H22BrN3O2S/c1-15-2-4-16(5-3-15)20(26)25(9-8-24-10-12-27-13-11-24)21-23-18-7-6-17(22)14-19(18)28-21/h2-7,14H,8-13H2,1H3
InChIKeyIRWJTWOSBWLAKW-UHFFFAOYSA-N
XLogP4.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138194
N-(6-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622683
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278552
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 16823589
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999149
3,5-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137810
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
CID 29138202
methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997854
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622225
4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935301
4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933120

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide (CID 29138176) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is IRWJTWOSBWLAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-15-2-4-16(5-3-15)20(26)25(9-8-24-10-12-27-13-11-24)21-23-18-7-6-17(22)14-19(18)28-21/h2-7,14H,8-13H2,1H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 460.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29138176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).