4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C22H25BrClN3O3S — CID 44935301

IUPAC4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Br)cc3)sc2c1.Cl
InChIInChI=1S/C22H24BrN3O3S.ClH/c1-28-18-7-8-19-20(15-18)30-22(24-19)26(10-2-9-25-11-13-29-14-12-25)21(27)16-3-5-17(23)6-4-16;/h3-8,15H,2,9-14H2,1H3;1H
InChIKeyFUBDARZOASSYMC-UHFFFAOYSA-N
MW526.88 g/mol
LogP4.86
Rot. Bonds7

About 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44935301) has the molecular formula C22H25BrClN3O3S and a molecular weight of 526.88 g/mol. Its IUPAC name is 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44935301
Molecular FormulaC22H25BrClN3O3S
Molecular Weight526.88 g/mol
Exact Mass525.05
IUPAC Name4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Br)cc3)sc2c1.Cl
InChIInChI=1S/C22H24BrN3O3S.ClH/c1-28-18-7-8-19-20(15-18)30-22(24-19)26(10-2-9-25-11-13-29-14-12-25)21(27)16-3-5-17(23)6-4-16;/h3-8,15H,2,9-14H2,1H3;1H
InChIKeyFUBDARZOASSYMC-UHFFFAOYSA-N
XLogP4.86
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.88
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935346
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide
CID 29070738
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 29070856
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 16955820
4-bromo-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933120
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899683
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999149
3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935355
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615588
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715374
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44899699

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44935301) is 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Br)cc3)sc2c1.Cl.
What is the InChIKey of 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is FUBDARZOASSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S.ClH/c1-28-18-7-8-19-20(15-18)30-22(24-19)26(10-2-9-25-11-13-29-14-12-25)21(27)16-3-5-17(23)6-4-16;/h3-8,15H,2,9-14H2,1H3;1H.
What are the key properties of 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 526.88 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44935301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).