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

C22H24BrN3O2S — CID 29070229

IUPAC2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3Br)sc2c1
InChIInChI=1S/C22H24BrN3O2S/c1-16-7-8-19-20(15-16)29-22(24-19)26(10-4-9-25-11-13-28-14-12-25)21(27)17-5-2-3-6-18(17)23/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyUMEWEOYUMUVVMA-UHFFFAOYSA-N
MW474.42 g/mol
LogP4.74
Rot. Bonds6

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

2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29070229) has the molecular formula C22H24BrN3O2S and a molecular weight of 474.42 g/mol. Its IUPAC name is 2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID29070229
Molecular FormulaC22H24BrN3O2S
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC Name2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3Br)sc2c1
InChIInChI=1S/C22H24BrN3O2S/c1-16-7-8-19-20(15-16)29-22(24-19)26(10-4-9-25-11-13-28-14-12-25)21(27)17-5-2-3-6-18(17)23/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyUMEWEOYUMUVVMA-UHFFFAOYSA-N
XLogP4.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073752
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935094
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071009
4-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998831
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071769
5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 29070280
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069473
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44935099
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-oxochromene-2-carboxamide
CID 29070305
5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 44935056
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 44917623
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070698

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 29070229) is 2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is Cc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3Br)sc2c1.
What is the InChIKey of 2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is UMEWEOYUMUVVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2S/c1-16-7-8-19-20(15-16)29-22(24-19)26(10-4-9-25-11-13-28-14-12-25)21(27)17-5-2-3-6-18(17)23/h2-3,5-8,15H,4,9-14H2,1H3.
What are the key properties of 2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 474.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29070229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).