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

C24H29BrClN3O3S — CID 44991468

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCCOc1ccc(CC(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C24H28BrN3O3S.ClH/c1-2-31-20-7-4-18(5-8-20)16-23(29)28(11-3-10-27-12-14-30-15-13-27)24-26-21-9-6-19(25)17-22(21)32-24;/h4-9,17H,2-3,10-16H2,1H3;1H
InChIKeyHKRLOKGAVBSHOF-UHFFFAOYSA-N
MW554.94 g/mol
LogP5.18
Rot. Bonds9

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (PubChem CID 44991468) has the molecular formula C24H29BrClN3O3S and a molecular weight of 554.94 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
PubChem CID44991468
Molecular FormulaC24H29BrClN3O3S
Molecular Weight554.94 g/mol
Exact Mass553.08
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
SMILESCCOc1ccc(CC(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1.Cl
InChIInChI=1S/C24H28BrN3O3S.ClH/c1-2-31-20-7-4-18(5-8-20)16-23(29)28(11-3-10-27-12-14-30-15-13-27)24-26-21-9-6-19(25)17-22(21)32-24;/h4-9,17H,2-3,10-16H2,1H3;1H
InChIKeyHKRLOKGAVBSHOF-UHFFFAOYSA-N
XLogP5.18
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.94
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715450
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44935936
2-(4-ethoxyphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715447
4-ethoxy-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070618
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937308
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-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride
CID 121046619
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)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999179
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071009

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride (CID 44991468) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is CCOc1ccc(CC(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1.Cl.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
The InChIKey is HKRLOKGAVBSHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3S.ClH/c1-2-31-20-7-4-18(5-8-20)16-23(29)28(11-3-10-27-12-14-30-15-13-27)24-26-21-9-6-19(25)17-22(21)32-24;/h4-9,17H,2-3,10-16H2,1H3;1H.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride has a molecular weight of 554.94 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 44991468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).