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

C25H30BrN3O3S — CID 43999179

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCCCOc1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)c1
InChIInChI=1S/C25H30BrN3O3S/c1-2-3-14-32-21-7-4-6-19(17-21)24(30)29(11-5-10-28-12-15-31-16-13-28)25-27-22-9-8-20(26)18-23(22)33-25/h4,6-9,17-18H,2-3,5,10-16H2,1H3
InChIKeyVOAXWPLOOZBAJO-UHFFFAOYSA-N
MW532.50 g/mol
LogP5.61
Rot. Bonds10

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

N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999179) has the molecular formula C25H30BrN3O3S and a molecular weight of 532.50 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID43999179
Molecular FormulaC25H30BrN3O3S
Molecular Weight532.50 g/mol
Exact Mass531.12
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCCCCOc1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)c1
InChIInChI=1S/C25H30BrN3O3S/c1-2-3-14-32-21-7-4-6-19(17-21)24(30)29(11-5-10-28-12-15-31-16-13-28)25-27-22-9-8-20(26)18-23(22)33-25/h4,6-9,17-18H,2-3,5,10-16H2,1H3
InChIKeyVOAXWPLOOZBAJO-UHFFFAOYSA-N
XLogP5.61
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935802
3-butoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070055
3-butoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319384
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999149
4-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935301
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29137986
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)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071477
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 25305370
4-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138055
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715374
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)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999179) is N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide is CCCCOc1cccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)c1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is VOAXWPLOOZBAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3S/c1-2-3-14-32-21-7-4-6-19(17-21)24(30)29(11-5-10-28-12-15-31-16-13-28)25-27-22-9-8-20(26)18-23(22)33-25/h4,6-9,17-18H,2-3,5,10-16H2,1H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 532.50 g/mol, XLogP of 5.61, 10 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)-3-butoxy-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).