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

C21H22BrN3O2S — CID 29138202

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H22BrN3O2S/c22-17-6-7-18-19(15-17)28-21(23-18)25(9-8-24-10-12-27-13-11-24)20(26)14-16-4-2-1-3-5-16/h1-7,15H,8-14H2
InChIKeyGNVNHGRMOSCLGZ-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.97
Rot. Bonds6

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide (PubChem CID 29138202) 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)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
PubChem CID29138202
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C21H22BrN3O2S/c22-17-6-7-18-19(15-17)28-21(23-18)25(9-8-24-10-12-27-13-11-24)20(26)14-16-4-2-1-3-5-16/h1-7,15H,8-14H2
InChIKeyGNVNHGRMOSCLGZ-UHFFFAOYSA-N
XLogP3.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715374
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997744
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-phenylphenyl)acetamide;hydrochloride
CID 121047708
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-(6-bromo-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138176
methyl 2-[(6-bromo-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997854
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide;hydrochloride
CID 44919654
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)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43998187
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 7622597

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide (CID 29138202) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide is O=C(Cc1ccccc1)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide?
The InChIKey is GNVNHGRMOSCLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c22-17-6-7-18-19(15-17)28-21(23-18)25(9-8-24-10-12-27-13-11-24)20(26)14-16-4-2-1-3-5-16/h1-7,15H,8-14H2.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide has a molecular weight of 460.40 g/mol, XLogP of 3.97, 6 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)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide is sourced from PubChem (CID 29138202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).