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

C22H24BrClFN3O2S — CID 44935936

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(F)cc1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H23BrFN3O2S.ClH/c23-17-4-7-19-20(15-17)30-22(25-19)27(9-1-8-26-10-12-29-13-11-26)21(28)14-16-2-5-18(24)6-3-16;/h2-7,15H,1,8-14H2;1H
InChIKeyXTFDDLSQSHQNDV-UHFFFAOYSA-N
MW528.88 g/mol
LogP4.92
Rot. Bonds7

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (PubChem CID 44935936) has the molecular formula C22H24BrClFN3O2S and a molecular weight of 528.88 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
PubChem CID44935936
Molecular FormulaC22H24BrClFN3O2S
Molecular Weight528.88 g/mol
Exact Mass527.04
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(F)cc1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H23BrFN3O2S.ClH/c23-17-4-7-19-20(15-17)30-22(25-19)27(9-1-8-26-10-12-29-13-11-26)21(28)14-16-2-5-18(24)6-3-16;/h2-7,15H,1,8-14H2;1H
InChIKeyXTFDDLSQSHQNDV-UHFFFAOYSA-N
XLogP4.92
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715374
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29070481
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44991468
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 18583330
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073992
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
CID 29138202
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919654
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 29138110
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 7622597
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937308
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 25284148

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (CID 44935936) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is Cl.O=C(Cc1ccc(F)cc1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The InChIKey is XTFDDLSQSHQNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O2S.ClH/c23-17-4-7-19-20(15-17)30-22(25-19)27(9-1-8-26-10-12-29-13-11-26)21(28)14-16-2-5-18(24)6-3-16;/h2-7,15H,1,8-14H2;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride has a molecular weight of 528.88 g/mol, XLogP of 4.92, 7 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)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44935936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).