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

C21H22Br2ClN3O2S — CID 44935802

IUPAC3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1cccc(Br)c1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H21Br2N3O2S.ClH/c22-16-4-1-3-15(13-16)20(27)26(8-2-7-25-9-11-28-12-10-25)21-24-18-6-5-17(23)14-19(18)29-21;/h1,3-6,13-14H,2,7-12H2;1H
InChIKeyRJUBAGVAMQYKHH-UHFFFAOYSA-N
MW575.75 g/mol
LogP5.61
Rot. Bonds6

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

3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44935802) has the molecular formula C21H22Br2ClN3O2S and a molecular weight of 575.75 g/mol. Its IUPAC name is 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44935802
Molecular FormulaC21H22Br2ClN3O2S
Molecular Weight575.75 g/mol
Exact Mass572.95
IUPAC Name3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(c1cccc(Br)c1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H21Br2N3O2S.ClH/c22-16-4-1-3-15(13-16)20(27)26(8-2-7-25-9-11-28-12-10-25)21-24-18-6-5-17(23)14-19(18)29-21;/h1,3-6,13-14H,2,7-12H2;1H
InChIKeyRJUBAGVAMQYKHH-UHFFFAOYSA-N
XLogP5.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999179
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999149
3-bromo-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934292
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138194
N-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138176
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919654
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935829
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44935813
4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935301
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071769
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44935936
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44991468

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44935802) is 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is Cl.O=C(c1cccc(Br)c1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is RJUBAGVAMQYKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N3O2S.ClH/c22-16-4-1-3-15(13-16)20(27)26(8-2-7-25-9-11-28-12-10-25)21-24-18-6-5-17(23)14-19(18)29-21;/h1,3-6,13-14H,2,7-12H2;1H.
What are the key properties of 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 575.75 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44935802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).